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Pettitt Research Lab

Publications

    1. Murine norovirus allosteric escape mutants mimic gut activation.
      Sherman MB, Smith HQ, Cox F, Wobus CE, Lynch GC, Pettitt BM, Smith TJ.
      bioRxiv [Preprint] . doi: 10.1101/2025.02.04.636510. (2025)
    2. Peptide diffusion in biomolecular condensates.
      Workman RJ, Huang CJ, Lynch GC, Pettitt BM.
      Biophys J. 123(12), 1668-1675 (2024)
    3. Dependence of the Solubility Limit for Disodium Phosphate.
      Huang C, Pettitt BM.
      J Phys Chem B. 127(40), 8690-8696 (2023)
    4. Transition Mutations in the hTERT Promoter Are Unrelated to Potential i-motif Formation in the C-Rich Strand.
      Conrad JW, Sowers ML, Yap DY, Cherryhomes E, Pettitt BM, Khanipov K, Sowers LC.
      Biomolecules. 13(9), 1308 (2023)
    5. Direct measurements of biomolecular electrostatics through experiments.
      Iwahara J, Pettitt BM, Yu B.
      Curr Opin Struct Biol. 82, 102680 (2023)
    6. Effects of Conformational Constraint on Peptide Solubility Limits.
      Workman RJ, Gorle S, Pettitt BM.
      J Phys Chem B. 126(49), 10510-10518 (2022)
    7. Assessment of the Components of the Electrostatic Potential of Proteins in Solution: Comparing Experiment and Theory.
      Chen C, Yu B, Yousefi R, Iwahara J, Pettitt BM.
      J Phys Chem B. 126(24), 4543-4554 (2022)
    8. The Effects of Flexibility on dsDNA–dsDNA Interactions.
      Chen C, Pettitt BM.
      Life (Basel) 12(5), 699 (2022)
    9. Multiple Signals in the Gut Contract the Mouse Norovirus Capsid To Block Antibody Binding While Enhancing Receptor Affinity.
      Williams AN, Sherman MB, Smith HQ, Taube S, Pettitt BM, Wobus CE, Smith TJ.
      J Virol. 95(22), e0147121 (2021)
    10. Contributions of higher-order proximal distribution functions to solvent structure around proteins.
      Yousefi R, Lynch GC, Galbraith M, Pettitt BM.
      J Chem Phys. 155(10), 104110 (2021)
    11. Thermodynamic Compensation in Peptides Following Liquid-Liquid Phase Separation.
      Workman RJ, Pettitt BM.
      J Phys Chem B. 125(24), 6431-6439 (2021)
    12. De novo determination of near-surface electrostatic potentials by NMR.
      Yu B, Pletka CC, Pettitt BM, Iwahara J.
      Proc Natl Acad Sci U S A. 118(25), e2104020118 (2021)
    13. Quantitative description of a contractile macromolecular machine.
      Fraser A, Prokhorov NS, Jiao F, Pettitt BM, Scheuring S, Leiman PG.
      Sci Adv. 7(24), eabf9601 (2021)
    14. A norovirus uses bile salts to escape antibody recognition while enhancing receptor binding
      Williams AN, Sherman MB, Smith HQ, Taube S, Pettitt BM, Wobus CE, Smith TJ.
      J Virol. JVI.00176-21, (2021)
    15. Tribute to Peter J. Rossky
      Pettitt BM, Schwartz BJ, Sterpone F, Túri L, Willard AP.
      J Phys Chem B. 124(47), 10591-10593 (2020)
    16. Effects of Model Shape, Volume, and Softness of the Capsid for DNA Packaging of phi29
      Bores C, Woodson M, Morais MC, Pettitt BM.
      J Phys Chem B. 124(46), 10337-10344 (2020)
    17. Dynamics of Ionic Interactions at Protein-Nucleic Acid Interfaces
      Yu B, Pettitt BM, Iwahara J.
      Acc Chem Res. 53(9), 1802-1810 (2020)
    18. Physical Chemistry of the Protein Backbone: Enabling the Mechanisms of Intrinsic Protein Disorder
      Drake JA, Pettitt BM.
      J Phys Chem B. 124(22), 4379-4390 (2020)
    19. Interactions between identical DNA double helices. (Featured in Editors' Suggestion)
      Lai CL, Chen C, Ou SC, Prentiss M, Pettitt BM.
      Physical Review E 101, 032414 (2020)
    20. The lac repressor hinge helix in context: The effect of the DNA binding domain and symmetry.
      Seckfort D, Lynch GC, Pettitt BM.
      Biochim Biophys Acta Gen Subj. 1864 (4), 129538 (2020)
    21. Structure and the role of filling rate on model dsDNA packed in a phage capsid
      Bores C, Pettitt BM.
      Physical Review E 101, 012406 (2020)
    1. Experimental Evidence of Solvent-Separated Ion Pairs as Metastable States in Electrostatic Interactions of Biological Macromolecules.
      Yu B, Pettitt BM, Iwahara J.
      J Phys Chem Lett. 10(24), 7937-7941 (2019)
    2. Allosteric discrimination at the NADH/ADP regulatory site of glutamate dehydrogenase.
      Nassar OM, Wong KY, Lynch GC, Smith TJ, Pettitt BM.
      Protein Sci. 12, 2080-2088 (2019)
    3. Mobility of Histidine Side Chains Analyzed with 15N NMR Relaxation and Cross-Correlation Data: Insight into Zinc-Finger-DNA Interactions.
      Kemme CA, Luu RH, Chen C, Pletka CC, Pettitt BM, Iwahara J.
      J Phys Chem B. 123(17), 3706-3710 (2019)
    4. Free Energy Calculations Based on Coupling Proximal Distribution Functions and Thermodynamic Cycles.
      Ou SC, Pettitt BM.
      J Chem Theory Comput. 15(4), 2649-2658 (2019)
    5. Price of disorder in the lac repressor hinge helix. (Figure featured on journal cover)
      Seckfort D, Pettitt BM.
      Biopolymers 110(1), e23239 (2019)
    6. NMR Methods for Characterizing the Basic Side Chains of Proteins: Electrostatic Interactions, Hydrogen Bonds, and Conformational Dynamics.
      Nguyen D, Chen C, Pettitt BM, Iwahara J.
      Methods Enzymol. 615, 285-332 (2019)
    7. Glutamate dehydrogenase: Structure of a hyperinsulinism mutant, corrections to the atomic model, and insights into a regulatory site.
      Nassar OM, Li C, Stanley CA, Pettitt BM, Smith TJ.
      Proteins. 87(1), 41-50 (2019)
    8. Visualizing Individual RuBisCO and Its Assembly into Carboxysomes in Marine Cyanobacteria by Cryo-Electron Tomography.
      Dai W, Chen M, Myers C, Ludtke SJ, Pettitt BM, King JA, Schmid MF, Chiu W.
      J Mol Biol. (2018) PubMed
    9. Thermodynamics of Conformational Transitions in a Disordered Protein Backbone Model.
      Drake JA, Pettitt BM.
      Biophys J. 114(12), 2799-2810 (2018) PubMed
    10. Peptide Solubility Limits: Backbone and Side-Chain Interactions.
      Sarma R, Wong KY, Lynch GC, Pettitt BM.
      J Phys Chem B. 122(13), 3528-3539 (2018) PubMed
    11. Optimal updating magnitude in adaptive flat-distribution sampling.
      Zhang C, Drake JA, Ma J, Pettitt BM.
      J Chem Phys. 147(17), 174105 (2017) PubMed
    12. Norovirus Escape from Broadly Neutralizing Antibodies Is Limited to Allostery-Like Mechanisms.
      Kolawole AO, Smith HQ, Svoboda SA, Lewis MS, Sherman MB, Lynch GC, Pettitt BM, Smith TJ, Wobus CE.
      mSphere. 2(5), pii: e00334-17 (2017) PubMed
    13. Intramolecular Interactions Overcome Hydration to Drive the Collapse Transition of Gly15
      Asthagiri D, Karandur D, Tomar DS, Pettitt BM.
      J Phys Chem B. 121(34), 8078-8084 (2017) PubMed
    14. Influence of DNA sequence on the structure of minicircles under torsional stress.
      Wang Q, Irobalieva RN, Chiu W, Schmid MF, Fogg JM, Zechiedrich L, Pettitt BM.
      Nucleic Acids Res. 45(13), 7633-7642 (2017) PubMed
    15. Phage-like packing structures with mean field sequence dependence.
      Myers CG, Pettitt BM.
      J Comput Chem. 38(15), 1191-1197 (2017) PubMed
    16. Nonpolar Solvation Free Energy from Proximal Distribution Functions.
      Ou S, Drake JA, Pettitt BM.
      J Phys Chem B. 121(15), 3555-3564 (2017) PubMed
    17. Importance of disentanglement and entanglement during DNA replication and segregation: Comment on: "Disentangling DNA molecules" by Alexander Vologodskii.
      Bates D, Pettitt BM, Buck GR, Zechiedrich L.
      Phys Life Rev., 18, 160-164 (2016) PubMed
    18. Solvation Thermodynamics of Oligoglycine with Respect to Chain Length and Flexibility
      Drake JA, Harris RC, Pettitt BM
      Biophys J., 111(4), 756-67 (2016) PubMed
    19. Dielectric behavior for saline solutions from renormalized diagrammatically proper interaction site model theory
      Dyer KM, Perkyns JS, Pettitt BM
      J Phys Condens Matter, 28(41), 414006 (2016) PubMed
    20. Accelerating the weighted histogram analysis method by direct inversion in the iterative subspace
      Zhang C, Lai CL, Pettitt BM
      Mol Simul., 42(13), 1079-89 (2016) PubMed
    21. Changes in conformational dynamics of basic side chains upon protein-DNA association
      Esadze A, Chen C, Zandarashvili L, Roy S, Pettitt BM, Iwahara J
      Nucl. Acids Res., 44(14), 6961-70 (2016) PubMed
    22. Solute-Solvent Energetics Based on Proximal Distribution Functions
      Ou SC, Pettitt BM
      J Phys Chem B, 120(33), 8230-7 (2016) PubMed
    23. The Contribution of Electrostatic Interactions to the Collapse of Oligoglycine in Water
      Karandur D, Pettitt BM
      Condensed Matter Physics, 19(2), 23802 (2016)
    24. Sequence Affects the Cyclization of DNA Minicircles
      Wang Q, Pettitt BM
      J Phys Chem Lett, 7, 1042-1046 (2016) PubMed
    25. Reconciling the understanding of 'hydrophobicity' with physics-based models of proteins
      Harris RC, Pettitt BM
      J Phys Condens Matter, 28(8), 083003 (2016) PubMed
    26. DNA Shape versus Sequence Variations in the Protein Binding Process
      Chen C, Pettitt BM
      Biophys. J., 110(3), 534-44 (2016) PubMed
    27. Importance of Hydrophilic Hydration and Intramolecular Interactions in the Thermodynamics of Helix-Coil Transition and Helix-Helix Assembly in a Deca-Alanine Peptide
      Tomar DS, Weber V, Pettitt BM, Asthagiri D.
      J. Phys. Chem. B., 120(1), 69-76 (2016) PubMed
    28. Protein collapse driven against solvation free energy without H-bonds
      Karandur D, Harris RC, Pettitt BM
      Protein Sci., 25(1), 103-10 (2016) PubMed
    29. Examining the Assumptions Underlying Continuum-Solvent Models
      Robert C. Harris, B.M. Pettitt
      J. Chem. Theory Comput., 11(10), 4593-600 (2015) PubMed
    30. Effects of Acids, Bases, and Heteroatoms on Proximal Radial Distribution Functions for Proteins
      Nguyen BL, Pettitt BM.
      J. Chem. Theory Comput., 11(4), 1399-1409 (2015) PubMed
    31. Dynamic Equilibria of Short-Range Electrostatic Interactions at Molecular Interfaces of Protein-DNA Complexes
      Chen C, Esadze A, Zandarashvili L, Nguyen D, Pettitt BM, Iwahara J
      J Phys Chem Lett., 6(14), 2733-2737 (2015) PubMed
    32. Computation of virial coefficients from integral equations
      Zhang C, Lai CL, Pettitt BM.
      J Chem Phys., 142(21), 214110 (2015) PubMed
    33. Force field-dependent solution properties of glycine oligomers
      Drake JA, Pettitt BM
      J Comput Chem., 36(17), 1275-85 (2015) PubMed
    34. Secondary Analysis of the NCI-60 Whole Exome Sequencing Data Indicates Significant Presence of Propionibacterium acnes Genomic Material in Leukemia (RPMI-8226) and Central Nervous System (SF-295, SF-539, and SNB-19) Cell Lines
      Rojas M, Golovko G, Khanipov K, Albayrak L, Chumakov S, Pettitt BM, Strongin AY, Fofanov Y.
      PLoS One, 10(6), e0127799 (2015) PubMed
    35. Twist-Induced Defects of the P-SSP7 Genome Revealed by Modeling the Cryo-EM Density
      Wang Q, Myers CG, Pettitt BM
      J Phys Chem B., 119(15), 4937-43 (2015) PubMed
    36. Solubility Limits in Lennard-Jones Mixtures: Effects of Disparate Molecule Geometries
      Dyer KM, Perkyns JS, Pettitt BM
      J Phys Chem B., 119 (29), 9450-9459 (2015) PubMed
    37. Systematic identification of single amino acid variants in glioma stem-cell-derived chromosome 19 proteins
      Lichti CF, Mostovenko E, Wadsworth PA, Lynch GC, Pettitt BM, Sulman EP, Wang Q, Lang FF, Rezeli M, Marko-Varga G, Végvári A, Nilsson CL
      J Proteome Res., 14(2), 778-86 (2015) PubMed
    38. Solvation and cavity occupation in biomolecules
      Lynch GC, Perkyns JS, Nguyen BL, Pettitt BM
      Biochim Biophys Acta., 1850(5), 923-31 (2015) PubMed
    39. Multibody correlations in the hydrophobic solvation of glycine peptides
      Harris RC, Drake JA, Pettitt BM
      > J Chem Phys., 141(22), 22D525 (2014) PubMed
    40. Effects of geometry and chemistry on hydrophobic solvation
      Harris RC, Pettitt BM
      Proc Natl Acad Sci U S A, 111(41), 14681-6 (2014) PubMed
    41. Solubility and aggregation of Gly(5) in water
      Karandur D, Wong KY, Pettitt BM
      J Phys Chem B, 118(32), 9565-72 (2014) PubMed
    42. Computation of high-order virial coefficients in high-dimensional hard-sphere fluids by Mayer sampling
      C Zhang, BM Pettitt
      Molecular Physics, 112(9-10), 1427-47 (2014).
    43. Conditional Solvation Thermodynamics of Isoleucine in Model Peptides and the Limitations of the Group-Transfer Model
      DS Tomar, V Weber, BM Pettitt, D. Asthagiri
      J Phys Chem B, 118(15), 4080-87 (2014). PubMed
    44. Modeling DNA Thermodynamics under Torsional Stress
      Q Wang, BM Pettitt
      Biophysical Journal, 106(5), 1182-93 (2014). PubMed
    45. A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies
      JF Truchon, BM Pettitt, P Labute
      J Chem Theory Comput, 10(3), 934-41 (2014). PubMed
    46. Solvation Free Energies of Alanine Peptides: The Effect of Flexibility
      H Kokubo, RC Harris, D Asthagiri, BM Pettitt
      J Phys Chem B, 117(51), 16428-35 (2013). PubMed
    47. Comparison of the structural and dynamic effects of 5-methylcytosine and 5-chlorocytosine in a CpG dinucleotide sequence
      JA Theruvathu, YW Yin, BM Pettitt, LC Sowers
      Biochemistry, 52(47), 8590-8598 (2013). PubMed
    48. Proximal distributions from angular correlations: A measure of the onset of coarse-graining
      KM Dyer, BM Pettitt
      J Chem Phys, 139(21), 214111 (2013). PubMed
    49. Physico-chemical foundations underpinning microarray and next-generation sequencing experiments
      Andrew Harrison, Hans Binder, Arnaud Buhot, Conrad J. Burden, Enrico Carlon, Cynthia Gibas, Lara J. Gamble, Avraham Halperin, Jef Hooyberghs, David P. Kreil, Rastislav Levicky, Peter A. Noble, Albrecht Ott, B. Montgomery Pettitt, Diethard Tautz, Alexander E. Pozhitkov
      Nucleic Acids Research, 41, 2779-2796 (2013). PubMed
    50. Domain organization of membrane-bound factor VIII
      Svetla Stoilova-McPhie, Gillian C. Lynch, Steven Ludtke, B. Montgomery Pettitt
      Biopolymers, 99, 448-459 (2013). PubMed
    51. Osmophobics and Hydrophobics: The changing landscape of protein folding
      M.A. Auton and B.M. Pettitt
      Fluctuation Theory of Solutions: Applications in Chemistry, Chemical Engineering, and Biophysics, Taylor and Francis, eds. Paul E. Smith, Enrico Matteoli, John P. OConnell (2013).
    52. The unsolved "solved-problem" of protein folding
      B. Montgomery Pettitt
      Journal of Biomolecular Structure & Dynamics, 31, 1024-1027 (2013). PubMed
    53. Communication: Origin of the contributions to DNA structure in phages
      Christopher G. Myers, B. Montgomery Pettitt
      Journal of Chemical Physics, 138, 071103 (2013). PubMed
    54. Studying proteins and peptides at material surfaces
      Jun Feng, Gillian C. Lynch, B. Montgomery Pettitt
      in Innovations in Biomolecular Modeling and Simulations; Tamar Schlick (eds.); The Royal Society of Chemistry, 293-320 (2012).
    55. Bullied no more: when and how DNA shoves proteins around
      Jonathan M. Fogg, Graham L. Randall, B. Montgomery Pettitt, De Witt L. Sumners, Sarah A. Harris, Lynn Zechiedrich
      Quarterly Reviews of Biophysics, 45, 257-299 (2012). PubMed
    56. Correction to "Fast calculations of electrostatic solvation free energy from reconstructed solvent density using proximal radial distribution functions"
      Bin Lin, Ka-Yiu Wong, Char Hu, Hironori Kokubo, B. Montgomery Pettitt
      The Journal of Physical Chemistry Letters, 3, 69-69 (2012). PubMed
    57. Accurate prediction of binding thermodynamics for DNA on surfaces
      Arnold Vainrub, B. Montgomery Pettitt
      The Journal of Physical Chemistry B, 115, 13300-13303 (2011). PubMed
    58. The binding process of a nonspecific enzyme with DNA
      Chuanying Chen, B. Montgomery Pettitt
      Biophysical Journal, 101, 1139-1147 (2011). PubMed
    59. Free energy considerations for nucleic acids with dangling ends near a surface: a coarse grained approach
      J. Ambia-Garrido, Arnold Vainrub, B. Montgomery Pettitt
      Journal of Physics: Condensed Matter, 23, 325101 (2011). PubMed
    60. Integral equations in the study of polar and ionic interaction site fluids
      Jesse J. Howard, B. Montgomery Pettitt
      Journal of Statistical Physics, 145, 441-466 (2011). PubMed
    61. Fast calculations of electrostatic solvation free energy from reconstructed solvent density using proximal radial distribution functions
      Bin Lin, Ka-Yiu Wong, Char Hu, Hironori Kokubo, B. Montgomery Pettitt
      The Journal of Physical Chemistry Letters, 2, 1626-1632 (2011). PubMed
    62. Peptide conformational preferences in osmolyte solutions: transfer free energies of decaalanine
      Hironori Kokubo, Char Y. Hu, B. Montgomery Pettitt
      Journal of the American Chemical Society, 133, 1849-1858 (2011). PubMed
    63. Note: On the universality of proximal radial distribution functions of proteins
      Bin Lin, B. Montgomery Pettitt
      Journal of Chemical Physics, 134, 106101 (2011). PubMed
    64. Ion and solvent density distributions around canonical B-DNA from integral equations
      Jesse J. Howard, Gillian C. Lynch, B. Montgomery Pettitt
      The Journal of Physical Chemistry B, 115, 547-556 (2011). PubMed
    65. Electrostatic solvation free energy of amino acid side chain analogs: implications for the validity of electrostatic linear response in water
      Bin Lin, B. Montgomery Pettitt
      Journal of Computational Chemistry, 32, 878-885 (2011). PubMed
    66. A model for structure and thermodynamics of ssDNA and dsDNA near a surface: a coarse grained approach
      J. Ambia-Garrido, Arnold Vainrub, B. Montgomery Pettitt
      Computer Physics Communications, 181, 2001-2007 (2010). PubMed
    67. The behavior of ions near a charged wall-dependence on ion size, concentration, and surface charge
      Jesse J. Howard, John S. Perkyns, B. Montgomery Pettitt
      The Journal of Physical Chemistry B, 114, 6074-6083 (2010). PubMed
    68. Backbone additivity in the transfer model of protein solvation
      Char Y. Hu, Hironori Kokubo, Gillian C. Lynch, D. Wayne Bolen, B. Montgomery Pettitt
      Protein Science, 19, 1011-1022 (2010). PubMed
    69. Protein solvation from theory and simulation: exact treatment of coulomb interactions in three-dimensional theories
      John S. Perkyns, Gillian C. Lynch, Jesse J. Howard, B. Montgomery Pettitt
      The Journal of Chemical Physics, 132, 064106 (2010). PubMed
    70. Trimethylamine N-oxide influence on the backbone of proteins: an oligoglycine model
      Char Y. Hu, Gillian C. Lynch, Hironori Kokubo, B. Montgomery Pettitt
      Proteins: Structure, Function, and Bioinformatics, 78, 695-704 (2010). PubMed
    1. Bullied no more : when DNA shoves proteins around (knots and soft-matter physics: topology of polymers and related topics in physics, mathematics and biology
      Graham L. Randall, DeWitt L. Summers, B. Montgomery Pettitt, Lynn Zechiedrich
      Bussei Kenkyu, 92, 80-83 (2009).
    2. Transport properties of water at functionalized molecular interfaces
      Jun Feng, Ka-Yiu Wong, Kippi Dyer, B. Montgomery Pettitt
      The Journal of Chemical Physics, 131, 125102 (2009). PubMed
    3. In the absence of writhe, DNA relieves torsional stress with localized, sequence-dependent structural failure to preserve B-form
      Graham L. Randall, Lynn Zechiedrich, B. Montgomery Pettitt
      Nucleic Acids Research, 37, 5568-5577 (2009). PubMed
    4. Site-renormalised molecular fluid theory: on the utility of a two-site model of water
      Kippi M. Dyer, John S. Perkyns, George Stell, B. Montgomery Pettitt
      Molecular Physics, 107, 423-431 (2009). PubMed
    5. The melting mechanism of DNA tethered to a surface
      Khawla Qamhieh, Ka-Yiu Wong, Gillian C. Lynch, B. Montgomery Pettitt
      International Journal of Numerical Analysis and Modeling, 6, 474-488 (2009). PubMed
    6. Osmolyte influence on protein stability: perspectives from theory and experiments
      Char Hu, Joerg Rosgen, and B.M. Pettitt
      in Modeling of Solvent Environments, ed. M. Feig, J Wiley, NY NY 77-92 (2009).
    7. Salt effects on surface-tethered peptides in solution
      Jun Feng, Ka-Yiu Wong, Gillian C. Lynch, Xiaolian Gao, B. Montgomery Pettitt
      The Journal of Physical Chemistry B, 113, 9472-9478 (2009). PubMed
    8. Osmolyte solutions and protein folding
      Char Y. Hu, B. Montgomery Pettitt, Joerg Roesgen
      F1000 Biology Reports, 1, (2009). PubMed
    9. Advantage of being a dimer for Serratia marcescens endonuclease
      Chuanying Chen, Kurt Krause, B. Montgomery Pettitt
      The Journal of Physical Chemistry B, 113, 511-521 (2009). PubMed
    10. An integral equation study of the hydrophobic interaction between graphene plates
      Jesse J. Howard, John S. . Perkyns, Niharendu Choudhury, B. Montgomery Pettitt
      Journal of Chemical Theory and Computation, 4, 1928-1939 (2008). PubMed
    11. The pathway of oligomeric DNA melting investigated by molecular dynamics simulations
      Ka-Yiu Wong, B. Montgomery Pettitt
      Biophysical Journal, 95, 5618-5626 (2008). PubMed
    12. A molecular site-site integral equation that yields the dielectric constant
      Kippi M. Dyer, John S. Perkyns, George Stell, B. Montgomery Pettitt
      The Journal of Chemical Physics, 129, 104512 (2008). PubMed
    13. Solutions of the optimized closure integral equation theory: heteronuclear polyatomic fluids
      M. Marucho, C. T. Kelley, B. Montgomery Pettitt
      Journal of Chemical Theory and Computation, 4, 385-396 (2008). PubMed
    14. Determination of the transition-state entropy for aggregation suggests how the growth of sickle cell hemoglobin polymers can be slowed
      Peter G. Vekilov, Oleg Galkin, B. Montgomery Pettitt, Nihar Choudhury, Ronald L. Nagel
      Journal of Molecular Biology, 377, 882-888 (2008). PubMed
    15. Free energy calculations for DNA near surfaces using an ellipsoidal geometry
      J. Ambia-Garrido, B. Montgomery Pettitt
      Communications in Computational Physics, 3, 1117-1131 (2008). PubMed
    16. Message-passing implementation of the data diffusion communication model in fast multipole methods: large scale biomolecular simulations
      Jakub Kurzak, B. Montgomery Pettitt
      Journal of Algorithms & Computational Technology, 2, 557-579 (2008). PubMed
    17. Automatic generation of FFT for translations of multipole expansions in spherical harmonics
      Jakub Kurzak, Dragan Mirkovic, B. Montgomery Pettitt, S. Lennart Johnsson
      International Journal of High Performance Computing Applications, 22, 219-230 (2008). PubMed
    18. Molecular basis of the apparent near ideality of urea solutions
      Hironori Kokubo, Jörg Rösgen, David Wayne Bolen, B. Montgomery Pettitt
      Biophysical Journal, 93, 3392-3407 (2007). PubMed
    19. Peptide conformations for a microarray surface-tethered epitope of the tumor suppressor p53
      Jun Feng, Ka-Yiu Wong, Gillian C. Lynch, Xiaolian Gao, B. Montgomery Pettitt
      The Journal of Physical Chemistry B, 111, 13797-13806 (2007). PubMed
    20. A site-renormalized molecular fluid theory
      Kippi M. Dyer, John S. Perkyns, B. Montgomery Pettitt
      The Journal of Chemical Physics, 127, 194506 (2007). PubMed
    21. An angle dependent site-renormalized theory for the conformations of N-butane in a simple fluid
      K. Dyer, J. Perkyns, B. Pettitt, G. Stell
      Condensed Matter Physics, 10, 331-342 (2007). PubMed
    22. PIDA: A new algorithm for pattern identification
      C. Putonti, B. M. Pettitt, J. G. Reid, Y. Fofanov
      Online Journal of Bioinformatics, 8, 30-40 (2007). PubMed
    23. Molecular dynamics simulations of Trichomonas vaginalis ferredoxin show a loop-cap transition
      Tiffany E. Weksberg, Gillian C. Lynch, Kurt L. Krause, B. Montgomery Pettitt
      Biophysical Journal, 92, 3337-3345 (2007). PubMed
    24. Preferential solvation in urea solutions at different concentrations: properties from simulation studies
      Hironori Kokubo, B. Montgomery Pettitt
      The Journal of Physical Chemistry B, 111, 5233-5242 (2007). PubMed
    25. The dewetting transition and the hydrophobic effect
      Niharendu Choudhury, B. Montgomery Pettitt
      Journal of the American Chemical Society, 129, 4847-4852 (2007). PubMed
    26. Effects of dimerization of Serratia marcescens endonuclease on water dynamics
      Chuanying Chen, Brian W. Beck, Kurt Krause, Tiffany E. Weksberg, B. Montgomery Pettitt
      Biopolymers, 85, 241-252 (2007). PubMed
    27. Optimized theory for simple and molecular fluids
      M. Marucho, B. Montgomery Pettitt
      Journal of Chemical Physics, 126, 124107 (2007). PubMed
    28. An analysis of the molecular origin of osmolyte-dependent protein stability
      Jörg Rösgen, B. Montgomery Pettitt, David Wayne Bolen
      Protein Science, 16, 733-743 (2007). PubMed
    29. Systematic investigation of theories of transport in the Lennard-Jones fluid
      Kippi M. Dyer, B. M. Pettitt, George Stell
      Journal of Chemical Physics, 126, 034502 (2007). PubMed
    30. Using Mutual Information to Discover Temporal Patterns in Gene Expression Data
      Chumakov S., Ballesteros E., Snchez Rodrguez, J.E., Chvez, A., Zhang, M., Pettitt, B.M. and Fofanov, Y.
      Medical Physics: Ninth Mexican Symposium on Medical Physics, 854 25-30 (2006).
    31. Force field comparisons of the heat capacity of carbon nanotubes
      C. Y. Guo, B. Montgomery Pettitt, L. T. Wheeler
      Molecular Simulation, 32, 839-848 (2006).
    32. Fast multipole methods for particle dynamics
      J. Kurzak, B. M. Pettitt
      Molecular Simulation, 32, 775-790 (2006). PubMed
    33. Enthalpy-entropy contributions to the potential of mean force of nanoscopic hydrophobic solutes
      Niharendu Choudhury, B. Montgomery Pettitt
      The Journal of Physical Chemistry B, 110, 8459-8463 (2006). PubMed
    34. Electrostatics of DNA-DNA juxtapositions: consequences for type II topoisomerase function
      Graham L. Randall, B. Montgomery Pettitt, Gregory R. Buck, E. Lynn Zechiedrich
      Journal of Physics: Condensed Matter, 18, S173-S185 (2006). PubMed
    35. The role of attractive forces on the dewetting of large hydrophobic solutes
      Niharendu Choudhury and B.M. Pettitt
      Modelling Molecular Structure and Reactivity in Biological Systems , Ed: Naidoo, K.J. Royal Society of Chemistry, Cambridge, UK, 49-57 (2006).
    36. Solvent participation in Serratia marcescens endonuclease complexes
      Chuanying Chen, Brian W. Beck, Kurt Krause, B. Montgomery Pettitt
      Proteins: Structure, Function, and Bioinformatics, 62, 982-995 (2006). PubMed
    37. DNA saline solutions near surfaces - A few ideas towards design parameters of DNA arrays
      B. M. Pettitt, A. Vainrub, K.-Y. Wong
      in Ionic Soft Matter: Modern Trends in Theory and Applications; NATO Science Series; Douglas Henderson, Myroslav Holovko, Andrij Trokhymchuk (eds.); Springer, 381-393 (2005).
    38. The theoretical basis of universal identification systems for bacteria and viruses
      S. Chumakov, C. Belapurkar, C. Putonti, T.-B. Li, B. M. Pettitt, G. E. Fox, R. C. Willson, Y. Fofanov
      Journal of Biological Physics and Chemistry, 5, 121-128 (2005). PubMed
    39. Effective density terms in proper integral equations
      Kippi M. Dyer, John S. Perkyns, B. Montgomery Pettitt
      The Journal of Chemical Physics, 123, 204512 (2005). PubMed
    40. Protein folding, stability, and solvation structure in osmolyte solutions
      Jörg Rösgen, B. Montgomery Pettitt, David Wayne Bolen
      Biophysical Journal, 89, 2988-2997 (2005). PubMed
    41. Simple bond length dependence: a correspondence between reactive fluid theories
      Kippi M. Dyer, John S. Perkyns, B. M. Pettitt
      The Journal of Chemical Physics, 122, 236101 (2005). PubMed
    42. Massively parallel implementation of a fast multipole method for distributed memory machines
      Jakub Kurzak, B. Montgomery Pettitt
      Journal of Parallel and Distributed Computing, 65, 870-881 (2005).
    43. Local density profiles are coupled to solute size and attractive potential for nanoscopic hydrophobic solutes
      N. Choudhury, B. Montgomery Pettitt
      Molecular Simulation, 31, 457-463 (2005).
    44. Dynamics of water trapped between hydrophobic solutes
      Niharendu Choudhury, B. Montgomery Pettitt
      The Journal of Physical Chemistry. B, 109, 6422-6429 (2005). PubMed
    45. On the mechanism of hydrophobic association of nanoscopic solutes
      Niharendu Choudhury, B. Montgomery Pettitt
      Journal of the American Chemical Society, 127, 3556-3567 (2005). PubMed
    46. Communications overlapping in fast multipole particle dynamics methods
      Jakub Kurzak, B. Montgomery Pettitt
      Journal of Computational Physics, 203, 731-743 (2005).
    47. Short subsequences in genomes: How random are they?
      Yi Luo, Charles Katili, Jim Wang, Yuri Y. Belosludtsev, Thomas F. Powdrill, Viacheslav Fofanov, Sergey Chumakov, Yuriy Fofanov, and B. M. Pettitt
      Technical Report, Comp. Sci. U of H (2004).
    48. Uncovering the basis for nonideal behavior of biological molecules
      Jörg Rösgen, Bernard Montgomery Pettitt, David Wayne Bolen
      Biochemistry, 43, 14472-14484 (2004). PubMed
    49. Combined hopping–superexchange model of a hole transfer in DNA
      V. D. Lakhno, V. B. Sultanov, B. Montgomery Pettitt
      Chemical Physics Letters, 400, 47-53 (2004).
    50. Using statistical properties of short subsequences in microbial identification
      Sergei Chumakov, Catherine Putonti, B. Montgomery Pettitt, George Fox, Richard C. Willson, Yuriy Fofanov
      in Proceedings of the International Conference on Mathematics and Engineering Techniques in Medicine and Biological Sciences, METMBS '04; Faramarz Valafar, Homayoun Valafar (eds.); CSREA Press, 363-370 (2004).
    51. How independent are the appearances of N-mers in different genomes?
      Yuriy Fofanov, Yi Luo, Charles Katili, Jim Wang, Yuri Belosludtsev, Thomas Powdrill, Chetan Belapurkar, Viacheslav Fofanov, Tong-Bin Li, Sergey Chumakov, B. Montgomery Pettitt
      Bioinformatics, 20, 2421-2428 (2004). PubMed
    52. Statistical thermodynamic approach to the chemical activities in two-component solutions
      Jörg Rösgen, B. Montgomery Pettitt, John Perkyns, David Wayne Bolen
      The Journal of Physical Chemistry B, 108, 2048-2055 (2004).
    53. A fast solver for the Ornstein–Zernike equations
      C. T. Kelley, B. Montgomery Pettitt
      > Journal of Computational Physics, 197, 491-501 (2004).
    54. Theoretical aspects of genomic variation screening using DNA microarrays
      Arnold Vainrub, B. Montgomery Pettitt
      Biopolymers, 73, 614-620 (2004). PubMed
    55. Orientation of DNA on a surface from simulation
      Ka-Yiu Wong, B. Montgomery Pettitt
      Biopolymers, 73, 570-578 (2004). PubMed
    56. A non-Watson–Crick motif of base-pairing on surfaces for untethered oligonucleotides
      Ka-Yiu Wong, Arnold Vainrub, Tom Powdrill, Michael Hogan, B. Montgomery Pettitt
      Molecular Simulation, 30, 121-129 (2004).
    57. Sensitive quantitative nucleic acid detection using oligonucleotide microarrays
      Arnold Vainrub, B. Montgomery Pettitt
      Journal of the American Chemical Society, 125, 7798-7799 (2003). PubMed
    58. Microscopic DNA Fluctuations are in accord with macroscopic DNA stretching elasticity without strong dependence on force field choice
      John Marko, Michael Feig and B. M. Pettitt
      NATO ASI Series: Metal Ligand Interactions Kluwer Academic Press, ed. N. Russo, 193-204 (2003).
    59. Simulation of the bis-(penicillamine) enkephalin in ammonium chloride solution: a comparison with sodium chloride
      Gail E. Marlow, B. Montgomery Pettitt
      Biopolymers, 68, 192-209 (2003). PubMed
    60. Surface electrostatic effects in oligonucleotide microarrays: control and optimization of binding thermodynamics
      Arnold Vainrub, B. Montgomery Pettitt
      Biopolymers, 68, 265-270 (2003). PubMed
    61. Theoretical considerations for the efficient design of DNA arrays
      Arnold Vainrub, Tong-Bin Li, B. Montgomery Pettitt
      in Biomedical Technology and Devices Handbook; James E. Moore, George Zouridakis (eds.); CRC Press, (2003).
    62. Reconstruction of the genetic regulatory dynamics of the rat spinal cord development: local invariants approach
      Yuriy Fofanov, B. Montgomery Pettitt
      Journal of Biomedical Informatics, 35, 343-351 (2002). PubMed
    63. Coulomb blockage of hybridization in two-dimensional DNA arrays
      Arnold Vainrub, B. Montgomery Pettitt
      Physical Review E, 66, 041905 (2002). PubMed
    64. Solvation and hydration of proteins and nucleic acids: a theoretical view of simulation and experiment
      Valdimir Makarov, B. Montgomery Pettitt, M. Feig
      Accounts of Chemical Research, 35, 376-384 (2002). PubMed
    65. Computationally useful bridge diagram series. III. Lennard-Jones mixtures
      Kippi Dyer, John Perkyns, B. Montgomery Pettitt
      Journal of Chemical Physics, 116, 9413-9421 (2002).
    66. Computationally useful bridge diagram series. II. Diagrams in h-bonds
      John S. Perkyns, Kippi M. Dyer, B. Montgomery Pettitt
      Journal of Chemical Physics, 116, 9404-9412 (2002).
    67. Fine-tuning function: correlation of hinge domain interactions with functional distinctions between LacI and PurR
      Liskin Swint-Kruse, Christopher Larson, B. Montgomery Pettitt, Kathleen Shive Matthews
      Protein Science, 11, 778-794 (2002). PubMed
    68. Numerical simulation of the sedimentation of a tripole-like body in an incompressible viscous fluid
      L. H. Juárez, R. Glowinski, B. M. Pettitt
      Applied Mathematics Letters, 15, 743-747 (2002).
    69. Simulations of the bis-penicillamine enkephalin in sodium chloride solution: a parameter study
      Gail E. Marlow, B. Montgomery Pettitt
      Biopolymers, 60, 134-152 (2001). PubMed
    70. A reexamination of virial coefficients of the Lennard-Jones fluid
      Kippi M. Dyer, John S. Perkyns, B. Montgomery Pettitt
      Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 105, 244-251 (2001).
    71. A study of DNA tethered to a surface by an all-atom molecular dynamics simulation
      Ka-Yiu Wong, B. Montgomery Pettitt
      Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 106, 233-235 (2001).
    72. Structural basis for the activity of pp60c-src protein tyrosine kinase inhibitors
      Ninad V. Prabhu, Subeeh A. Siddiqui, John S. McMurray, B. Montgomery Pettitt
      Biopolymers, 59, 167-179 (2001). PubMed
    73. Conformations of an adenine bulge in a DNA octamer and its influence on DNA structure from molecular dynamics simulations
      Michael Feig, Martin Zacharias, B. Montgomery Pettitt
      Biophysical Journal, 81, 352-370 (2001). PubMed
    74. Semi-grand canonical molecular dynamics simulation of bovine pancreatic trypsin inhibitor
      Gillian C. Lynch, B. Montgomery Pettitt
      Chemical Physics, 258, 405-413 (2000).
    75. A new boundary condition for computer simulations of interfacial systems
      Ka-Yiu Wong, B. Montgomery Pettitt
      Chemical Physics Letters, 326, 193-198 (2000).
    76. Thermodynamics of association to a molecule immobilized in an electric double layer
      Arnold Vainrub, B. Montgomery Pettitt
      Chemical Physics Letters, 323, 160-166 (2000).
    77. SimDB: a problem solving environment for molecular dynamics simulation and analysis
      Martin Abdullah, Michael Feig, Lennart Johnsson, B. Montgomery Pettitt, Zdenko Tomasic
      in Isthmus 2000: Research and Development for the Information Society : Conference Proceedings; Scientific Research Committee (Poland) and Politechnika Pozna (eds.); Instytut Informatyki Politechnika Pozna, 321-329 (2000).
    78. Residence times of water molecules in the hydration sites of myoglobin
      Vladimir A. Makarov, B. Kim Andrews, Paul E. Smith, B. Montgomery Pettitt
      Biophysical Journal, 79, 2966-2974 (2000). PubMed
    79. A perspective on “Volume and heat of hydration of ions”
      B. M. Pettitt
      Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 103, 171-172 (2000).
    1. Hydration effects on the electrostatic potential around tuftsin
      C. V. Valdeavella, H. D. Blatt, Liqiu Yang, B. Montgomery Pettitt
      Biopolymers, 50, 133-143 (1999). PubMed
    2. A comparison between simulation and Poisson-Boltzmann fields
      B. Montgomery Pettitt, C. V. Valdeavella
      in Simulation and Theory of Electrostatic Interactions in Solution: Computational Chemistry, Biophysics, and Aqueous Solutions: Santa Fe, New Mexico, June 1999; Lawrence Riley Pratt, Gerhard Hummer (eds.); American Institute of Physics, 411-416 (1999).
    3. Sodium and chlorine ions as part of the DNA solvation shell
      Michael Feig, B. Montgomery Pettitt
      Biophysical Journal, 77, 1769-81 (1999). PubMed
    4. Large scale distributed data repository: design of a molecular dynamics trajectory database
      Michael Feig, Matin Abdullah, Lennart Johnsson, B. Montgomery Pettitt
      Future Generation Computer Systems, 16, 101-110 (1999).
    5. Kirkwood–Buff thermodynamics derived from grand canonical molecular dynamics and DRISM calculations
      Gillian C. Lynch, John S. Perkyns, B. Montgomery Pettitt
      Journal of Computational Physics, 151, 135-145 (1999).
    6. Modeling of α-MSH conformations with implicit solvent
      N. V. Prabhu, J. S. Perkyns, B. M. Pettitt
      The Journal of Peptide Research, 54, 394-407 (1999). PubMed
    7. Structure and dynamics of α-MSH using DRISM integral equation theory and stochastic dynamics
      Ninad V. Prabhu, John S. Perkyns, B. Montgomery Pettitt, Victor J. Hruby
      Biopolymers, 50, 255-72 (1999). PubMed
    8. Comparison of the potentials of mean force for alanine tetrapeptide between integral equation theory and simulation
      Ninad V. Prabhu, John S. Perkyns, Herb D. Blatt, Paul E. Smith, B. Montgomery Pettitt
      Biophysical Chemistry, 78, 113-26 (1999). PubMed
    9. Modeling high-resolution hydration patterns in correlation with DNA sequence and conformation
      Michael Feig, B. Montgomery Pettitt
      Journal of Molecular Biology, 286, 1075-95 (1999). PubMed
    10. Crystallographic water sites from a theoretical perspective
      Michael Feig, B. Montgomery Pettitt
      Structure, 6, 1351-4 (1998). PubMed
    11. A molecular simulation picture of DNA hydration around A- and B-DNA
      Michael Feig, B. Montgomery Pettitt
      Biopolymers, 48, 199-209 (1998). PubMed
    12. Characterizing global substates of myoglobin
      B. Kim Andrews, Tod Romo, James B. Clarage, B. Montgomery Pettitt, George N. Phillips Jr.
      Structure, 6, 587-94 (1998). PubMed
    13. Diffusion of solvent around biomolecular solutes: a molecular dynamics simulation study
      Vladimir A. Makarov, Michael Feig, B. Kim Andrews, B. Montgomery Pettitt
      Biophysical Journal, 75, 150-8 (1998). PubMed
    14. Erratum: computationally useful bridge diagram series for the structure and thermodynamics of Lennard-Jones fluids
      John Perkyns, B. Montgomery Pettitt
      Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 99, 207-208 (1998).
    15. Protein hydration density: theory, simulations and crystallography
      B. Montgomery Pettitt, Valdimir A. Makarov, B. Kim Andrews
      Current Opinion in Structural Biology, 8, 218-21 (1998). PubMed
    16. Reconstructing the protein-water interface
      Vladimir A. Makarov, B. Kim Andrews, B. Montgomery Pettitt
      Biopolymers, 45, 469-78 (1998). PubMed
    17. NMR and quenched molecular dynamics studies of superpotent linear and cyclic α-melanotropins
      Fahad Al-Obeidi, Steven D. O'Connor, Constantin Job, Victor J. Hruby, B. Montgomery Pettitt
      The Journal of Peptide Research, 51, 420-431 (1998). PubMed
    18. Comparison of simulated and experimentally determined dynamics for a variant of the Lacl DNA-binding domain, Nlac-P
      Liskin Swint-Kruse, Kathleen Shive Matthews, Paul E. Smith, B. Montgomery Pettitt
      Biophysical Journal, 74, 413-21 (1998). PubMed
    19. Structural equilibrium of DNA represented with different force fields
      Michael Feig, B. Montgomery Pettitt
      Biophysical Journal, 75, 134-49 (1998). PubMed
    20. Computational challenges in theoretical chemistry
      B. M. Pettitt, P. E. Smith
      in Computational Science for the 21st Century; M.-O. Bristeau, G. Etgen, W. Fitzgibbon, J. L. Lions, J. Periaux, M. F. Wheeler (eds.); John Wiley & Sons Ltd, 432-446 (1997).
    21. Grand canonical ensemble molecular dynamics simulations: reformulation of extended system dynamics approaches
      Gillian C. Lynch, B. Montgomery Pettitt
      Journal of Chemical Physics, 107, 8594-8610 (1997).
    22. Protonation effects on the equilibrium and dynamical properties of the alanine tetrapeptide
      Herb D. Blatt, Paul E. Smith, B. Montgomery Pettitt
      The Journal of Physical Chemistry B, 101, 7628-7634 (1997).
    23. Experiment vs force fields: DNA conformation from molecular dynamics simulations
      Michael Feig, B. Montgomery Pettitt
      The Journal of Physical Chemistry B, 101, 7361-7363 (1997).
    24. Computationally useful bridge diagram series for the structure and thermodynamics of Lennard-Jones fluids
      John Perkyns, B. Montgomery Pettitt
      Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 96, 61-70 (1997).
    25. On the presence of rotational Ewald artifacts in the equilibrium and dynamical properties of a zwitterionic tetrapeptide in aqueous solution
      Paul E. Smith, Herb D. Blatt, B. Montgomery Pettitt
      The Journal of Physical Chemistry B, 101, 3886-3890 (1997).
    26. Environmentally dependent conformational preferences of peptides
      Paul E. Smith, Herb D. Blatt, B. Montgomery Pettitt
      Journal of the American Chemical Society, 119, 8714-8715 (1997).
    27. Numerical considerations in the computation of the electrostatic free energy of interaction within the Poisson–Boltzmann theory
      Alexandru M. Micu, Babak Bagheri, Andrew V. Ilin, L. Ridgway Scott, B. Montgomery Pettitt
      Journal of Computational Physics, 136, 263-271 (1997).
    28. A simple two-dimensional representation for the common secondary structural elements of polypeptides and proteins
      Paul E. Smith, Herb D. Blatt, B. Montgomery Pettitt
      Proteins: Structure, Function, and Bioinformatics, 27, 227-34 (1997). PubMed
    29. Modeling the DNA-solvent interface
      Witold R. Rudnicki, B. Montgomery Pettitt
      Biopolymers, 41, 107-119 (1997). PubMed
    30. Ewald artifacts in liquid state molecular dynamics simulations
      Paul E. Smith, B. Montgomery Pettitt
      Journal of Chemical Physics, 105, 4289-4293 (1996).
    31. Salt effects on peptide conformers: a dielectric study of tuftsin
      Liqiu Yang, Claudia V. Valdeavella, Herb D. Blatt, B. Montgomery Pettitt
      Biophysical Journal, 71, 3022-9 (1996). PubMed
    32. Tuftsin and tuftsin analogs: biology, synthesis and design theory
      Kenji Nishioka, John McMurray, Fahad Al Obeidi, B. Montgomery Pettitt
      Current Medicinal Chemistry, 3, 153-166 (1996).
    33. Structure and stability of a model pyrimidine-purine-purine DNA triple helix with a GC•T mismatch by simulation
      Samantha Weerasinghe, Paul E. Smith, B. Montgomery Pettitt
      Biochemistry, 34, 16269-16278 (1995). PubMed
    34. Dependence of hydration free energy on solute size
      John Perkyns, B. Montgomery Pettitt
      The Journal of Physical Chemistry, 100, 1323-1329 (1996).
    35. Salting in peptides: conformationally dependent solubilities and phase behavior of a tripeptide zwitterion in electrolyte solution
      John S. Perkyns, Yiyang Wang, B. Montgomery Pettitt
      Journal of the American Chemical Society, 118, 1164-1172 (1996).
    36. B to A transition of DNA on the nanosecond time scale
      Liqiu Yang, B. Montgomery Pettitt
      The Journal of Physical Chemistry, 100, 2564-2566 (1996).
    37. Biomolecular Modeling
      B.M. Pettitt and J.C. Smith
      Computer Physics Communications: Special Issue, v. 91 ed.
    38. Simulations of conformers of tuftsin and a cyclic tuftsin analog
      C. V. Valdeavella, H. D. Blatt, B. Montgomery Pettitt
      International Journal of Peptide and Protein Research, 46, 372-80 (1995). PubMed
    39. Dielectric response of triplex DNA in ionic solution from simulations
      Liqiu Yang, Samantha Weerasinghe, Paul E. Smith, B. Montgomery Pettitt
      Biophysical Journal, 69, 1519-27 (1995). PubMed
    40. Efficient Ewald electrostatic calculations for large systems
      Paul E. Smith, B. Montgomery Pettitt
      Computer Physics Communications, 91, 339-344 (1995).
    41. A sampling problem in molecular dynamics simulations of macromolecules
      James B. Clarage, Tod Romo, B. Kim Andrews, B. Montgomery Pettitt, George N. Phillips Jr.
      Proceedings of the National Academy of Sciences of the United States of America, 92, 3288-3292 (1995). PubMed
    42. Solvent effects on model d(CG•G)7 and d(TA•T)7 DNA triple helices
      Yuen-Kit Cheng, B. Montgomery Pettitt
      Biopolymers, 35, 457-73 (1995). PubMed
    43. Conformational states governing the rates of spontaneous transition mutations
      Rahul Mitra, B. Montgomery Pettitt, R. D. Blake
      Biopolymers, 36, 169-179 (1995). PubMed
    44. Non-isotropic solution of an OZ equation: matrix methods for integral equations
      Zhuo-Min Chen, B. Montgomery Pettitt
      Computer Physics Communications, 85, 239-250 (1995).
    45. Nanosecond dynamics and structure of a model DNA triple helix in saltwater solution
      Samantha Weerasinghe, Paul E. Smith, V. Mohan, Y.-K. Cheng, B. Montgomery Pettitt
      Journal of the American Chemical Society, 117, 2147-2158 (1995).
    46. Structure and dynamics of the water around myoglobin
      George N. Phillips Jr., B. Montgomery Pettitt
      Protein Science, 4, 149-58 (1995). PubMed
    47. The scaling of molecular dynamics on the KSR1
      Robert Haacke, B. Montgomery Pettitt
      in System Sciences, 1995. Vol. V. Proceedings of the Twenty-Eighth Hawaii International Conference on; IEEE, 142-152 (1995).
    48. Peptide conformations are restricted by solution stability
      John S. Perkyns, B. Montgomery Pettitt
      The Journal of Physical Chemistry, 99, 1-2 (1995).
    49. Ordinary differential equations of molecular dynamics
      J. A. McCammon, B. M. Pettitt, L. R. Scott
      Computers & Mathematics with Applications, 28, 319-326 (1994).
    50. Binary-solution critical opalescence: mole fraction versus temperature phase diagram
      Chris Stenland, B. Montgomery Pettitt
      Journal of Chemical Education, 72, 560-564 (1995).
    51. On the conformational effects of substituting methionine with (2S,3S)-2,3-methanomethionine in Phe-Met-Arg-Phe-NH2
      Kevin Burgess, Kwok-Kan Ho, B. Montgomery Pettitt
      Journal of the American Chemical Society, 117, 54-65 (1995).
    52. Molecular dynamics at a constant pH
      John E. Mertz, B. Montgomery Pettitt
      International Journal of High Performance Computing Applications, 8, 47-53 (1994).
    53. Modeling solvent in biomolecular systems
      Paul E. Smith, B. Montgomery Pettitt
      The Journal of Physical Chemistry, 98, 9700-9711 (1994).
    54. Investigations into the common ion effect
      C. V. Valdeavella, John S. Perkyns, B. Montgomery Pettitt
      Journal of Chemical Physics, 101, 5093-5019 (1994).
    55. Ideal chemical potential contribution in molecular dynamics simulations of the grand canonical ensemble
      Samantha Weerasinghe, B. Montgomery Pettitt
      Molecular Physics, 82, 897-912 (1994).
    56. Erratum: a site–site theory for finite concentration saline solutions [J. Chem. Phys. 97, 7656 (1992)]
      John Perkyns, B. Montgomery Pettitt
      Journal of Chemical Physics, 100, 8556-8556 (1994).
    57. Integral equation approaches to structure and thermodynamics of aqueous salt solutions
      John Perkyns, B. Montgomery Pettitt
      Biophysical Chemistry, 51, 129-42; discussion 142-6 (1994). PubMed
    58. Sulfate anion in water: model structural, thermodynamic, and dynamic properties
      William R. Cannon, B. Montgomery Pettitt, J. Andrew McCammon
      The Journal of Physical Chemistry, 98, 6225-6230 (1994).
    59. Phase transitions of water at constant excess chemical potential an application of grand molecular dynamics
      Jie Ji, B. Montgomery Pettitt
      Molecular Physics, 82, 67-83 (1994).
    60. On the solubility of aqueous electrolytes
      John Perkyns, B. Montgomery Pettitt
      The Journal of Physical Chemistry, 98, 5147-5151 (1994).
    61. A γ-turn structure induced by 2S, 3S-2,3-methanomethionine
      Kevin Burgess, Kwok-Kan Ho, B. Montgomery Pettitt
      Journal of the American Chemical Society, 116, 799-800 (1994).
    62. A global model of the protein-solvent interface
      Valère Lounnas, B. Montgomery Pettitt, George N. Phillips Jr.
      Biophysical Journal, 66, 601-14 (1994). PubMed
    63. Distribution function implied dynamics versus residence times and correlations: solvation shells of myoglobin
      Valère Lounnas, B. Montgomery Pettitt
      Proteins: Structure, Function, and Bioinformatics, 18, 148-160 (1994). PubMed
    64. A connected-cluster of hydration around myoglobin: correlation between molecular dynamics simulations and experiment
      Valère Lounnas, B. Montgomery Pettitt
      Proteins: Structure, Function, and Bioinformatics, 18, 133-147 (1994). PubMed
    65. The relationship between mutation rates for the (C•G) → (T•A) transition and features of T•G mispair structures in different neighbor environments, determined by free energy molecular mechanics
      Rahul Mitra, B. Montgomery Pettitt, Graciela L. Ramé, R. D. Blake
      Nucleic Acids Research, 21, 6028-6037 (1993). PubMed
    66. Studies of salt-peptide solutions: theoretical and experimental approaches
      Gail E. Marlow, B. Montgomery Pettitt
      in Advances in Computational Biology; Hugo O. Villar (eds.); JAI Press Inc, 231-249 (1994).
    67. Salt effects in peptide solutions: theory and simulation
      Gail E. Marlow, John S. Perkyns, B. Montgomery Pettitt
      Chemical Reviews, 93, 2503-2521 (1993).
    68. Cooperative triple helix formation at distant sites: hybrid oligonucleotides containing a polymeric linker
      Donald J. Kessler, B. Montgomery Pettitt, Yuen-Kit Cheng, Sean R. Smith, Krishna Jayaraman, Huynh M. Muv, Michael E. Hogan
      Nucleic Acids Research, 21, 4810-4815 (1993). PubMed
    69. Reply to "Comment on 'Monte Carlo evaluation of real-time Feynman path integrals for quantal many-body dynamics: distributed approximating functions and Gaussian sampling'"
      Donald J. Kouri, Wei Zhu, Xin Ma, B. Montgomery Pettitt, David K. Hoffman
      The Journal of Physical Chemistry, 97, 8107-8107 (1993).
    70. Molecular dynamics simulation of ions and water around triplex DNA
      V. Mohan, Paul E. Smith, B. Montgomery Pettitt
      The Journal of Physical Chemistry, 97, 12984-12990 (1993).
    71. Evidence for a new spine of hydration: solvation of DNA triple helixes
      V. Mohan, Paul E. Smith, B. Montgomery Pettitt
      Journal of the American Chemical Society, 115, 9297-9298 (1993).
    72. Peptides in ionic solutions: a simulation study of a bis(penicillamine) enkephalin in sodium acetate solution
      Paul E. Smith, Gail E. Marlow, B. Montgomery Pettitt
      Journal of the American Chemical Society, 115, 7493-7498 (1993).
    73. On the mechanism of HRV-14 antiviral compounds: "slow growth" as a conformational search procedure
      Michael Guha-Biswas, Michael Holder, B. Montgomery Pettitt
      Journal of Medicinal Chemistry, 36, 3489-95 (1993). PubMed
    74. Stochastic dynamics simulations of the alanine dipeptide using a solvent-modified potential energy surface
      Paul E. Smith, B. Montgomery Pettitt, Martin Karplus
      The Journal of Physical Chemistry, 97, 6907-6913 (1993).
    75. Grand molecular dynamics: an application of extended system dynamics
      Jie Ji, B. Montgomery Pettitt
      in Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications; Wilfred F. van Gunsteren, Paul K. Weiner, Anthony J. Wilkinson (eds.); ESCOM Science Publishers B. V., 67-81 (1993).
    76. Molecular recognition of watson-crick base-pair reversals in triple-helix formation: use of nonnatural oligonucleotide bases
      V. Mohan, Y.-K. Cheng, Gail E. Marlow, B. Montgomery Pettitt
      Biopolymers, 33, 1317-25 (1993). PubMed
    77. Monte Carlo evaluation of real-time Feynman path integrals for quantal many-body dynamics: distributed approximating functions and Gaussian sampling
      Donald J. Kouri, Wei Zhu, Xin Ma, B. Montgomery Pettitt, David K. Hoffman
      The Journal of Physical Chemistry, 96, 9622-9630 (1992).
    78. A site-site theory for finite concentration saline solutions
      John Perkyns, B. Montgomery Pettitt
      Journal of Chemical Physics, 97, 7656-7666 (1992).
    79. Stabilities of double- and triple-strand helical nucleic acids
      Yuen-Kit Cheng, B. Montgomery Pettitt
      Progress in Biophysics and Molecular Biology, 58, 225-57 (1992). PubMed
    80. Molecular dynamics on a distributed-memory multiprocessor
      S. L. Lin, J. Mellor-Crummey, B. M. Pettitt, G. N. Phillips Jr.
      Journal of Computational Chemistry, 13, 1022-1035 (1992).
    81. Amino acid side-chain populations in aqueous and saline solution: bis-penicillamine enkephalin
      Paul E. Smith, B. Montgomery Pettitt
      Biopolymers, 32, 1623-9 (1992). PubMed
    82. A microscopic view of protein solvation
      Valère Lounnas, B. Montgomery Pettitt, L. Findsen, S. Subramaniam
      The Journal of Physical Chemistry, 96, 7157-7159 (1992).
    83. Comparison of structural theories for graphite intercalation compounds
      Zhuo-Min Chen, B. Montgomery Pettitt, George Reiter, Simon C. Moss, Omar A. Karim
      Physical Review B, 46, 10476-10478 (1992). PubMed
    84. Continuum model calculations of solvation free energies: accurate evaluation of electrostatic contributions
      V. Mohan, M. E. Davis, J. A. McCammon, B. M. Pettitt
      The Journal of Physical Chemistry, 96, 6428-6431 (1992).
    85. Quenched molecular dynamics simulations of tuftsin and proposed cyclic analogues
      Stephen D. O'Connor, Paul E. Smith, Fahad Al-Obeidi, B. Montgomery Pettitt
      Journal of Medicinal Chemistry, 35, 2870-81 (1992). PubMed
    86. Hoogsteen versus reversed-Hoogsteen base pairing: DNA triple helixes
      Yuen-Kit Cheng, B. Montgomery Pettitt
      Journal of the American Chemical Society, 114, 4465-4474 (1992).
    87. A dielectrically consistent interaction site theory for solvent—electrolyte mixtures
      J. S. Perkyns, B. Montgomery Pettitt
      Chemical Physics Letters, 190, 626-630 (1992).
    88. On the correlation between like ion pairs in water
      Liem X. Dang, B. Montgomery Pettitt, Peter J. Rossky
      Journal of Chemical Physics, 96, 4046-4047 (1992).
    89. Dynamic simulations of water at constant chemical potential
      Jie Ji, Tahir Çağin, B. Montgomery Pettitt
      Journal of Chemical Physics, 96, 1333-1342 (1992).
    90. Peptides in ionic solutions: a comparison of the Ewald and switching function techniques
      Paul E. Smith, B. Montgomery Pettitt
      Journal of Chemical Physics, 95, 8430-8441 (1991).
    91. Dynamical search for bis-penicillamine enkephalin conformations
      B. M. Pettitt, T. Matsunaga, F. Al-Obeidi, C. Gehrig, V. J. Hruby, M. Karplus
      Biophysical Journal, 60, 1540-4 (1991). PubMed
    92. Binding of triple helix forming oligonucleotides to sites in gene promoters
      Ross H. Durland, Donald J. Kessler, Sandy Gunnell, Madeleine Duvic, B. M. Pettitt, Michael E. Hogan
      Biochemistry, 30, 9246-9255 (1991). PubMed
    93. Effects of salt on the structure and dynamics of the bis(penicillamine) enkephalin zwitterion: a simulation study
      Paul E. Smith, B. Montgomery Pettitt
      Journal of the American Chemical Society, 113, 6029-6037 (1991).
    94. Aspects of the design of conformationally constrained peptides
      Paul E. Smith, Fahad Al-Obeidi, B. Montgomery Pettitt
      in Molecular Design and Modeling: Concepts and Applications Part A: Proteins, Peptides, and Enzymes; John J. Langone (eds.); Academic Press, 411-436 (1991). PubMed
    95. A method for modeling icosahedral virions: rotational symmetry boundary conditions
      Tahir Çağin, Michael Holder, B. Montgomery Pettitt
      Journal of Computational Chemistry, 12, 627-634 (1991).
    96. Aqueous solvation of N-methylacetamide conformers: comparison of simulations and integral equation theories
      Hsiang-Ai Yu, B. Montgomery Pettitt, Martin Karplus
      Journal of the American Chemical Society, 113, 2425-2434 (1991).
    97. Time scales and fluctuations of protein dynamics: metmyoglobin in aqueous solution
      L. A. Findsen, S. Subramaniam, V. Lounnas, B. M. Pettitt
      in Principles of Molecular Recognition; A. D. Buckingham, A. C. Legon, S. M. Roberts (eds.); Blackie Academic & Professional, 168-193 (1993).
    98. Convergence of the chemical potential in aqueous simulations
      Michael Mazor, B. Montgomery Pettitt
      Molecular Simulation, 6, 1-4 (1991).
    99. Convergence of the chemical potential in aqueous simulations
      Michael Mazor, B. Montgomery Pettitt
      Molecular Simulation, 6, 1-4 (1991).
    100. Molecular dynamics with a variable number of molecules
      Tahir Çağin, B. Montgomery Pettitt
      Molecular Physics, 72, 169-175 (1991).
    101. Simulation of the structure and dynamics of the bis(penicillamine) enkephalin zwitterion
      Paul E. Smith, Liem X. Dang, B. Montgomery Pettitt
      Journal of the American Chemical Society, 113, 67-73 (1991).
    102. Modeling of solvation effects in biopolymer solutions
      B. Montgomery Pettitt, Peter J. Rossky
      in Theoretical Biochemistry & Molecular Biophysics; David L. Beveridge, Richard Lavery (eds.); Adenine Press, 223-229 (1991).
    103. A study of model energetics and conformational properties of polynucleotide triplexes
      Herman W. Th. van Vlijmen, Graciela L. Ramé, B. Montgomery Pettitt
      Biopolymers, 30, 517-32 (1990). PubMed
    104. Diatomic intercalation in lamellar graphite compounds
      Zhuo-Min Chen, B. Montgomery Pettitt
      Physical Review B, 42, 8173-8178 (1990). PubMed
    105. The free energy of intercalation: the structure of graphite intercalation compounds
      Zhuo-Min Chen, Omar A. Karim, B. Montgomery Pettitt
      in 44th International Meeting of Physical Chemistry on Modeling of Molecular Structures and Properties in Physical Chemistry and Biophysics; Jean Louis Rivail (eds.); 103-117 (1990).
    106. A theoretical study of like ion pairs in solution
      Liem X. Dang, B. Montgomery Pettitt
      The Journal of Physical Chemistry, 94, 4303-4308 (1990).
    107. Flexibility of tripeptides in solution: free energy molecular mechanics
      Graciela L. Ramé, Wan F. Lau, B. Montgomery Pettitt
      International Journal of Peptide and Protein Research, 35, 315-327 (1990). PubMed
    1. Selective elimination of interactions: a method for assessing thermodynamic contributions to ligand binding with application to rhinovirus antivirals
      Wan F. Lau, B. Montgomery Pettitt
      Journal of Medicinal Chemistry, 32, 2542-7 (1989). PubMed
    2. Elastic constants of nickel: variations with respect to temperature and pressure
      Tahir Çağin, B. Montgomery Pettitt
      Physical Review B, 39, 12484-12491 (1989). PubMed
    3. Dynamics of an oxazole compound bound to a common cold virus
      Wan F. Lau, B. Montgomery Pettitt
      Journal of the American Chemical Society, 111, 4111-4113 (1989).
    4. Thermodynamics of diatomic guests in β-quinol clathrates
      Liem X. Dang, B. Montgomery Pettitt
      The Journal of Physical Chemistry, 93, 3794-3799 (1989).
    5. Design of a new class of superpotent cyclic α-melanotropins based on quenched dynamic simulations
      Fahad Al-Obeidi, Mac E. Hadley, B. Montgomery Pettitt, Victor J. Hruby
      Journal of the American Chemical Society, 111, 3413-3416 (1989).
    6. Successes, failures and curiositites in free energy calculations
      B. Montgomery Pettitt
      in Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications; Wilfred F. van Gunsteren, Paul K. Weiner (eds.); ESCOM Science Publishers B. V., 94-100 (1989).
    7. Conformation biological activity relationships for receptor-selective, conformationally constrained opioid peptides
      Victor J. Hruby, B. Montgomery Pettitt
      in Computer-Aided Drug Design: Methods and Applications; Thomas J. Perun, C. L. Propst (eds.); Marcel Dekker, Inc, 405-460 (1989).
    8. Methods for calculating geometries of transition states in solution
      Jeffry D. Madura, B. Montgomery Pettitt, J. Andrew McCammon
      > Chemical Physics, 129, 185-191 (1989).
    9. Conformational constraints in the design of receptor selective peptides: conformational analysis and molecular dynamics
      V. J. Hruby, W. Kazmierski, B. M. Pettitt, Fahad Al-Obeidi
      in Molecular Biology of Brain and Endocrine Peptidergic Systems; Michel Chrétien, Kenneth W. McKerns (eds.); Plenum Press, 13-27 (1988).
    10. Molecular dynamics of coat proteins of the human rhinovirus
      Wan F. Lau, B. Montgomery Pettitt, Terry P. Lybrand
      Molecular Simulation, 1, 385-398 (1988).
    11. Proteins: A theoretical perspective on Structure, Dynamics and Thermodynamics
      C.L. Brooks, M. Karplus, and B.M. Pettitt
      Advances in Chemical Physics, vol. 71; Ilya Prigogine, Stuart A. Rice (eds.); John Wiley and Sons, 1-259 (1990).
    12. Effects of truncating long-range interactions in aqueous ionic solution simulations
      Jeffry D. Madura, B. Montgomery Pettitt
      Chemical Physics Letters, 150, 105-108 (1988).
    13. A theory of the interionic structure of graphite intercalation synthetic metals: variations with respect to interactions and state
      Zhuo-Min Chen, Omar A. Karim, B. Montgomery Pettitt
      Journal of Chemical Physics, 89, 1042-1048 (1988).
    14. A theoretical study of the inclusion complexes of β-quinol
      Liem X. Dang, B. Montgomery Pettitt
      Journal of Chemical Physics, 89, 968-974 (1988).
    15. Conformational free energy of hydration for the alanine dipeptide: thermodynamic analysis
      B. Montgomery Pettitt, Martin Karplus
      The Journal of Physical Chemistry, 92, 3994-3997 (1988).
    16. Water under high pressure
      Jeffry D. Madura, B. Montgomery Pettitt, Daniel F. Calef
      Molecular Physics, 64, 325-336 (1988).
    17. The conformational properties of the delta opioid peptide [cyclic][D-pen2,D-pen5]enkephalin in aqueous solution determined by NMR and energy minimization calculations
      Victor J. Hruby, Lung-Fa Kao, B. Montgomery Pettitt, Martin Karplus
      Journal of the American Chemical Society, 110, 3351-3359 (1988).
    18. Configurational entropy of native proteins
      M. Karplus, T. Ichiye, B. M. Pettitt
      Biophysical Journal, 52, 1083-5 (1987). PubMed
    19. Geometric considerations in the calculation of relative free energies of activation
      Jeffry D. Madura, B. Montgomery Pettitt, J. Andrew McCammon
      Chemical Physics Letters, 141, 83-87 (1987).
    20. Conformations of the glycine dipeptide
      Wan F. Lau, B. Montgomery Pettitt
      Biopolymers, 26, 1817-1831 (1987).
    21. Molecular dynamics studies on antiviral agents: thermodynamics of solvation and binding
      Terry P. Lybrand, Wan F. Lau, J. Andrew McCammon, B. Montgomery Pettitt
      in Protein Structure, Folding, and Design 2: Proceedings of a Dupont-UCLA Symposium held in Steamboat Springs, Colorado, April 4-11, 1987; Dale L. Oxender (eds.); Liss, 227-233 (1987).
    22. Proteins
      B.M. Pettitt
      McGraw-Hill World Book Encyclopedia 1988 Yearbook of Science and Technology, ed. S. Parker, 360-362 (1987)
    23. A theoretical study of the structure of shocked water
      Daniel F. Calef, B. Montgomery Pettitt
      Chemical Physics Letters, 139, 129-133 (1987).
    24. Chloride ion pairs in water
      Liem X. Dang, B. Montgomery Pettitt
      Journal of the American Chemical Society, 109, 5531-5532 (1987).
    25. Simple intramolecular model potentials for water
      Liem X. Dang, B. Montgomery Pettitt
      The Journal of Physical Chemistry, 91, 3349-3354 (1987).
    26. Solvated chloride ions at contact
      L. X. Dang, B. M. Pettitt
      Journal of Chemical Physics, 86, 6560-6561 (1987).
    27. Two-dimensional fluids in a periodic external potential: intercalation in graphite
      Omar A. Karim, B. Montgomery Pettitt
      Chemical Physics Letters, 137, 72-77 (1987).
    28. The structure of water surrounding a peptide: a theoretical approach
      B. Montgomery Pettitt, Martin Karplus
      Chemical Physics Letters, 136, 383-386 (1987).
    29. On the structure of high-density water at constant temperature
      B. Montgomery Pettitt, Daniel F. Calef
      The Journal of Physical Chemistry, 91, 1541-1545 (1987).
    30. New approaches to solvent-mediated molecular interactions
      B. Montgomery Pettitt, Peter J. Rossky
      Israel Journal of Chemistry, 27, 156-62 (1986).
    31. Integral equation model for aqueous solvation of polyatomic solutes: application to the determination of the free energy surface for the internal motion of biomolecules
      B. Montgomery Pettitt, Martin Karplus, Peter J. Rossky
      The Journal of Physical Chemistry, 90, 6335-6345 (1986).
    32. Interaction energies: their role in drug design
      B. Montgomery Pettitt, Martin Karplus
      in Molecular Graphics and Drug Design; A. S. V. Burgen, Gordon Carl Kenmure Roberts, M. S. Tute (eds.); Elsevier, 75-113 (1986).
    33. Alkali halides in water: ion–solvent correlations and ion–ion potentials of mean force at infinite dilution
      B. Montgomery Pettitt, Peter J. Rossky
      Journal of Chemical Physics, 84, 5836-5844 (1986).
    34. The Structural and Energetic Effects of Terminating Long-ranged Forces in Fluids
      C.L. Brooks, B.M. Pettitt, and M. Karplus
      Journal of Chemical Physics, 83, 5897-5908 (1985).
    35. The potential of mean force surface for the alanine dipeptide in aqueous solution: a theoretical approach
      B. Montgomery Pettitt, Martin Karplus
      Chemical Physics Letters, 121, 194-201 (1985).
    36. The Intermolecular Potential of Mean Force Between Polyatomics in a Polar Molecular Solvent
      B. Montgomery Pettitt, Martin Karplus
      Journal of Chemical Physics, 83, 781-9 (1985).
    37. Calculation of temperature-dependent multimode resonance Raman line shapes for harmonic potential surfaces
      Richard Friesner, Montgomery Pettitt, John M. Jean
      Journal of Chemical Physics, 82, 2918-2926 (1985).
    38. The role of electrostatics in the structure, energy and dynamics of biomolecules: a model study of N-methylalanylacetamide
      B. Montgomery Pettitt, Martin Karplus
      Journal of the American Chemical Society, 107, 1166-73 (1985).
    39. Entropy of macromolecules
      M. Karplus, J. Brady, B. Brooks, J. Kushick, M. Pettitt
      in Molecular Dynamics and Protein Structure : Proceedings of a workshop held 13-18 May 1984 at the University of North Carolina; Jan Hermans (eds.); Polycrystal Book Service, 47-49 (1985).
    40. The coupling of long and short range correlations in ISM liquids
      Peter J. Rossky, B. Montgomery Pettitt, George Stell
      Molecular Physics, 50, 1263-1271 (1983).
    41. Theoretical Compton profile anisotropies in molecules and solids. IX. Chemical bonding and 0-90 anisotropies in the first-row diatomic hydrides AH
      B. M. Pettitt, Robert L. Matcha, B. I. Ramirez
      Journal of Chemical Physics, 79, 2913-17 (1983).
    42. The contribution of hydrogen bonding to the structure of liquid methanol
      B. Montgomery Pettitt, Peter J. Rossky
      Journal of Chemical Physics, 78, 7296-9 (1983).
    43. The interionic potential of mean force in a molecular polar solvent from an extended RISM equation
      Fumio Hirata, Peter J. Rossky, B. Montgomery Pettitt
      Journal of Chemical Physics, 78, 4133-44 (1983).
    44. Integral equation predictions of liquid state structure for waterlike intermolecular potentials
      B. Montgomery Pettitt, Peter J. Rossky
      Journal of Chemical Physics, 77, 1451-7 (1982).
    45. Application of an extended RISM equation to dipolar and quadrupolar fluids
      Fumio Hirata, B. Montgomery Pettitt, Peter J. Rossky
      Journal of Chemical Physics, 77, 509-20 (1982).
    46. Theoretical Compton profile anisotropics in molecules and solids. VIII. Vibrational, rotational, and temperature-dependent diatomic alkali halide anisotropics
      B. Montgomery Pettitt, Shridhar R. Gadre, Robert L. Matcha
      International Journal of Quantum Chemistry, 18, 697-706 (1980).
    47. Theoretical Compton profile anisotropies in molecules and solids. VII. Zero point Compton profile anisotropies and bond polarities in alkali halide diatomic molecules
      Robert L. Matcha, Bernard M. Pettitt
      Journal of Chemical Physics, 72, 4588-90 (1980).
    48. Theory of the chemical bond. V. Bond polarities of post-transition hydrides
      Robert L. Matcha, Stephen C. King Jr., B. M. Pettitt
      Journal of Chemical Physics, 73, 3944-6 (1980).
    49. Collinear reaction surface for He and ArH+
      B. M. Pettitt, Kent Jacobson, R. L. Matcha
      Journal of Chemical Physics, 72, 2892-4 (1980).
    50. Theoretical Compton profile anisotropies in molecules and solids. IV. Parallel-perpendicular anisotropies in alkali fluoride molecules
      Robert L. Matcha, Bernard M. Pettitt, B. I. Ramirez, William R. McIntire
      Journal of Chemical Physics, 71, 991-6 (1979).
    51. Theoretical Compton profile anisotropies in molecules and solids. VI. Compton profile anisotropies and chemical binding
      Robert L. Matcha, Bernard M. Pettitt
      Journal of Chemical Physics, 70, 3130-2 (1979).
    52. Theoretical Compton profile anisotropies in molecules and solids. V. Lithium and sodium bromide diatomics
      Robert L. Matcha, Bernard M. Pettitt, B. I. Ramirez, William R. McIntire
      Journal of Chemical Physics, 70, 558-64 (1979).
    53. Theoretical Compton profile anisotropies in molecules and solids. III. Relationship of parallel-perpendicular anisotropies to charge distributions in alkali chloride molecules
      R. L. Matcha, B. M. Pettitt, B. I. Ramirez, W. R. McIntire
      Journal of Chemical Physics, 69, 3025-33 (1978).
    54. Potential energy surface for the collinear reaction of Ne and HeH+
      Robert L. Matcha, Bernard M. Pettitt, Paul F. Meier, Phil Pendergast
      Journal of Chemical Physics, 69, 2264-5 (1978).