Publications
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- Effects of Probe-Related Correlations on Local Electrostatic Potentials Around DNA.
Chen C, Yu B, Wang X, Iwahara J, Pettitt BM.
J Comput Chem. 46(13), e70125 (2025) PubMed - Murine norovirus allosteric escape mutants mimic gut activation.
Sherman MB, Smith HQ, Cox F, Wobus CE, Lynch GC, Pettitt BM, Smith TJ.
J Virol. . (2025) PubMed - Strong field gradients enable NMR-based diffusion measurements for K+, Mg2+, Cl-, and SO42- ions in biomolecular solutions.
Wang T, Arcos D, Doty FD, Pettitt BM, Iwahara J.
J Magn Reson. 376, 107890 (2025) PubMed - Peptide diffusion in biomolecular condensates.
Workman RJ, Huang CJ, Lynch GC, Pettitt BM.
Biophys J. 123(12), 1668-1675 (2024) PubMed - Dependence of the Solubility Limit for Disodium Phosphate.
Huang C, Pettitt BM.
J Phys Chem B. 127(40), 8690-8696 (2023) PubMed - 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) PubMed - Direct measurements of biomolecular electrostatics through experiments.
Iwahara J, Pettitt BM, Yu B.
Curr Opin Struct Biol. 82, 102680 (2023) PubMed - Effects of Conformational Constraint on Peptide Solubility Limits.
Workman RJ, Gorle S, Pettitt BM.
J Phys Chem B. 126(49), 10510-10518 (2022) PubMed - 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) PubMed - The Effects of Flexibility on dsDNA–dsDNA Interactions.
Chen C, Pettitt BM.
Life (Basel) 12(5), 699 (2022) PubMed - 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) PubMed - 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) PubMed - Thermodynamic Compensation in Peptides Following Liquid-Liquid Phase Separation.
Workman RJ, Pettitt BM.
J Phys Chem B. 125(24), 6431-6439 (2021) PubMed - 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) PubMed - 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) PubMed - 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) PubMed - Tribute to Peter J. Rossky
Pettitt BM, Schwartz BJ, Sterpone F, Túri L, Willard AP.
J Phys Chem B. 124(47), 10591-10593 (2020) PubMed - 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) PubMed - Dynamics of Ionic Interactions at Protein-Nucleic Acid Interfaces
Yu B, Pettitt BM, Iwahara J.
Acc Chem Res. 53(9), 1802-1810 (2020) PubMed - 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) PubMed - 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) PubMed - 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) PubMed - 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) PubMed
- Effects of Probe-Related Correlations on Local Electrostatic Potentials Around DNA.
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- 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) PubMed - 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) PubMed - 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) PubMed - 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) PubMed - Price of disorder in the lac repressor hinge helix. (Figure featured on journal cover)
Seckfort D, Pettitt BM.
Biopolymers 110(1), e23239 (2019) PubMed - 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) PubMed - 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) PubMed - 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 - Thermodynamics of Conformational Transitions in a Disordered Protein Backbone Model.
Drake JA, Pettitt BM.
Biophys J. 114(12), 2799-2810 (2018) PubMed - 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 - Optimal updating magnitude in adaptive flat-distribution sampling.
Zhang C, Drake JA, Ma J, Pettitt BM.
J Chem Phys. 147(17), 174105 (2017) PubMed - 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 - 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 - 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 - Phage-like packing structures with mean field sequence dependence.
Myers CG, Pettitt BM.
J Comput Chem. 38(15), 1191-1197 (2017) PubMed - Nonpolar Solvation Free Energy from Proximal Distribution Functions.
Ou S, Drake JA, Pettitt BM.
J Phys Chem B. 121(15), 3555-3564 (2017) PubMed - 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 - 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 - 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 - 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 - 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 - Solute-Solvent Energetics Based on Proximal Distribution Functions
Ou SC, Pettitt BM
J Phys Chem B, 120(33), 8230-7 (2016) PubMed - The Contribution of Electrostatic Interactions to the Collapse of Oligoglycine in Water
Karandur D, Pettitt BM
Condensed Matter Physics, 19(2), 23802 (2016) - Sequence Affects the Cyclization of DNA Minicircles
Wang Q, Pettitt BM
J Phys Chem Lett, 7, 1042-1046 (2016) PubMed - Reconciling the understanding of 'hydrophobicity' with physics-based models of proteins
Harris RC, Pettitt BM
J Phys Condens Matter, 28(8), 083003 (2016) PubMed - DNA Shape versus Sequence Variations in the Protein Binding Process
Chen C, Pettitt BM
Biophys. J., 110(3), 534-44 (2016) PubMed - 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 - Protein collapse driven against solvation free energy without H-bonds
Karandur D, Harris RC, Pettitt BM
Protein Sci., 25(1), 103-10 (2016) PubMed - Examining the Assumptions Underlying Continuum-Solvent Models
Robert C. Harris, B.M. Pettitt
J. Chem. Theory Comput., 11(10), 4593-600 (2015) PubMed - 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 - 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 - Computation of virial coefficients from integral equations
Zhang C, Lai CL, Pettitt BM.
J Chem Phys., 142(21), 214110 (2015) PubMed - Force field-dependent solution properties of glycine oligomers
Drake JA, Pettitt BM
J Comput Chem., 36(17), 1275-85 (2015) PubMed - 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 - 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 - 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 - 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 - Solvation and cavity occupation in biomolecules
Lynch GC, Perkyns JS, Nguyen BL, Pettitt BM
Biochim Biophys Acta., 1850(5), 923-31 (2015) PubMed - Multibody correlations in the hydrophobic solvation of glycine peptides
Harris RC, Drake JA, Pettitt BM
> J Chem Phys., 141(22), 22D525 (2014) PubMed - 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 - Solubility and aggregation of Gly(5) in water
Karandur D, Wong KY, Pettitt BM
J Phys Chem B, 118(32), 9565-72 (2014) PubMed - 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). - 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 - Modeling DNA Thermodynamics under Torsional Stress
Q Wang, BM Pettitt
Biophysical Journal, 106(5), 1182-93 (2014). PubMed - 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 - 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 - 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 - 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 - 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 - Domain organization of membrane-bound factor VIII
Svetla Stoilova-McPhie, Gillian C. Lynch, Steven Ludtke, B. Montgomery Pettitt
Biopolymers, 99, 448-459 (2013). PubMed - 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). - The unsolved "solved-problem" of protein folding
B. Montgomery Pettitt
Journal of Biomolecular Structure & Dynamics, 31, 1024-1027 (2013). PubMed - Communication: Origin of the contributions to DNA structure in phages
Christopher G. Myers, B. Montgomery Pettitt
Journal of Chemical Physics, 138, 071103 (2013). PubMed - 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). - 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 - 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 - 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 - The binding process of a nonspecific enzyme with DNA
Chuanying Chen, B. Montgomery Pettitt
Biophysical Journal, 101, 1139-1147 (2011). PubMed - 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 - 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 - 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 - 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 - Note: On the universality of proximal radial distribution functions of proteins
Bin Lin, B. Montgomery Pettitt
Journal of Chemical Physics, 134, 106101 (2011). PubMed - 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 - 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 - 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 - 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 - 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 - 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 - 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
- Experimental Evidence of Solvent-Separated Ion Pairs as Metastable States in Electrostatic Interactions of Biological Macromolecules.
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- 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). - 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 - 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 - 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 - 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 - 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). - 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 - Osmolyte solutions and protein folding
Char Y. Hu, B. Montgomery Pettitt, Joerg Roesgen
F1000 Biology Reports, 1, (2009). PubMed - 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 - 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 - The pathway of oligomeric DNA melting investigated by molecular dynamics simulations
Ka-Yiu Wong, B. Montgomery Pettitt
Biophysical Journal, 95, 5618-5626 (2008). PubMed - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 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 - A site-renormalized molecular fluid theory
Kippi M. Dyer, John S. Perkyns, B. Montgomery Pettitt
The Journal of Chemical Physics, 127, 194506 (2007). PubMed - 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 - 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 - 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 - 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 - The dewetting transition and the hydrophobic effect
Niharendu Choudhury, B. Montgomery Pettitt
Journal of the American Chemical Society, 129, 4847-4852 (2007). PubMed - 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 - Optimized theory for simple and molecular fluids
M. Marucho, B. Montgomery Pettitt
Journal of Chemical Physics, 126, 124107 (2007). PubMed - 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 - 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 - 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). - 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). - Fast multipole methods for particle dynamics
J. Kurzak, B. M. Pettitt
Molecular Simulation, 32, 775-790 (2006). PubMed - 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 - 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 - 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). - 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 - 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). - 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 - 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 - Protein folding, stability, and solvation structure in osmolyte solutions
Jörg Rösgen, B. Montgomery Pettitt, David Wayne Bolen
Biophysical Journal, 89, 2988-2997 (2005). PubMed - 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 - 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). - 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). - Dynamics of water trapped between hydrophobic solutes
Niharendu Choudhury, B. Montgomery Pettitt
The Journal of Physical Chemistry. B, 109, 6422-6429 (2005). PubMed - 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 - Communications overlapping in fast multipole particle dynamics methods
Jakub Kurzak, B. Montgomery Pettitt
Journal of Computational Physics, 203, 731-743 (2005). - 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). - Uncovering the basis for nonideal behavior of biological molecules
Jörg Rösgen, Bernard Montgomery Pettitt, David Wayne Bolen
Biochemistry, 43, 14472-14484 (2004). PubMed - 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). - 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). - 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 - 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). - A fast solver for the Ornstein–Zernike equations
C. T. Kelley, B. Montgomery Pettitt
> Journal of Computational Physics, 197, 491-501 (2004). - Theoretical aspects of genomic variation screening using DNA microarrays
Arnold Vainrub, B. Montgomery Pettitt
Biopolymers, 73, 614-620 (2004). PubMed - Orientation of DNA on a surface from simulation
Ka-Yiu Wong, B. Montgomery Pettitt
Biopolymers, 73, 570-578 (2004). PubMed - 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). - Sensitive quantitative nucleic acid detection using oligonucleotide microarrays
Arnold Vainrub, B. Montgomery Pettitt
Journal of the American Chemical Society, 125, 7798-7799 (2003). PubMed - 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). - 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 - Surface electrostatic effects in oligonucleotide microarrays: control and optimization of binding thermodynamics
Arnold Vainrub, B. Montgomery Pettitt
Biopolymers, 68, 265-270 (2003). PubMed - 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). - 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 - Coulomb blockage of hybridization in two-dimensional DNA arrays
Arnold Vainrub, B. Montgomery Pettitt
Physical Review E, 66, 041905 (2002). PubMed - 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 - Computationally useful bridge diagram series. III. Lennard-Jones mixtures
Kippi Dyer, John Perkyns, B. Montgomery Pettitt
Journal of Chemical Physics, 116, 9413-9421 (2002). - 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). - 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 - 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). - 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 - 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). - 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). - 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 - 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 - Semi-grand canonical molecular dynamics simulation of bovine pancreatic trypsin inhibitor
Gillian C. Lynch, B. Montgomery Pettitt
Chemical Physics, 258, 405-413 (2000). - A new boundary condition for computer simulations of interfacial systems
Ka-Yiu Wong, B. Montgomery Pettitt
Chemical Physics Letters, 326, 193-198 (2000). - Thermodynamics of association to a molecule immobilized in an electric double layer
Arnold Vainrub, B. Montgomery Pettitt
Chemical Physics Letters, 323, 160-166 (2000). - 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). - 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 - 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).
- Bullied no more : when DNA shoves proteins around (knots and soft-matter physics: topology of polymers and related topics in physics, mathematics and biology
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- 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 - 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). - Sodium and chlorine ions as part of the DNA solvation shell
Michael Feig, B. Montgomery Pettitt
Biophysical Journal, 77, 1769-81 (1999). PubMed - 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). - 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). - 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 - 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 - 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 - 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 - Crystallographic water sites from a theoretical perspective
Michael Feig, B. Montgomery Pettitt
Structure, 6, 1351-4 (1998). PubMed - A molecular simulation picture of DNA hydration around A- and B-DNA
Michael Feig, B. Montgomery Pettitt
Biopolymers, 48, 199-209 (1998). PubMed - 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 - 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 - 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). - 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 - Reconstructing the protein-water interface
Vladimir A. Makarov, B. Kim Andrews, B. Montgomery Pettitt
Biopolymers, 45, 469-78 (1998). PubMed - 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 - 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 - Structural equilibrium of DNA represented with different force fields
Michael Feig, B. Montgomery Pettitt
Biophysical Journal, 75, 134-49 (1998). PubMed - 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). - 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). - 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). - 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). - 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). - 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). - 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). - 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). - 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 - Modeling the DNA-solvent interface
Witold R. Rudnicki, B. Montgomery Pettitt
Biopolymers, 41, 107-119 (1997). PubMed - Ewald artifacts in liquid state molecular dynamics simulations
Paul E. Smith, B. Montgomery Pettitt
Journal of Chemical Physics, 105, 4289-4293 (1996). - 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 - 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). - 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 - Dependence of hydration free energy on solute size
John Perkyns, B. Montgomery Pettitt
The Journal of Physical Chemistry, 100, 1323-1329 (1996). - 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). - 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). - Biomolecular Modeling
B.M. Pettitt and J.C. Smith
Computer Physics Communications: Special Issue, v. 91 ed. - 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 - 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 - Efficient Ewald electrostatic calculations for large systems
Paul E. Smith, B. Montgomery Pettitt
Computer Physics Communications, 91, 339-344 (1995). - 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 - 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 - Conformational states governing the rates of spontaneous transition mutations
Rahul Mitra, B. Montgomery Pettitt, R. D. Blake
Biopolymers, 36, 169-179 (1995). PubMed - 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). - 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). - Structure and dynamics of the water around myoglobin
George N. Phillips Jr., B. Montgomery Pettitt
Protein Science, 4, 149-58 (1995). PubMed - 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). - Peptide conformations are restricted by solution stability
John S. Perkyns, B. Montgomery Pettitt
The Journal of Physical Chemistry, 99, 1-2 (1995). - Ordinary differential equations of molecular dynamics
J. A. McCammon, B. M. Pettitt, L. R. Scott
Computers & Mathematics with Applications, 28, 319-326 (1994). - Binary-solution critical opalescence: mole fraction versus temperature phase diagram
Chris Stenland, B. Montgomery Pettitt
Journal of Chemical Education, 72, 560-564 (1995). - 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). - Molecular dynamics at a constant pH
John E. Mertz, B. Montgomery Pettitt
International Journal of High Performance Computing Applications, 8, 47-53 (1994). - Modeling solvent in biomolecular systems
Paul E. Smith, B. Montgomery Pettitt
The Journal of Physical Chemistry, 98, 9700-9711 (1994). - Investigations into the common ion effect
C. V. Valdeavella, John S. Perkyns, B. Montgomery Pettitt
Journal of Chemical Physics, 101, 5093-5019 (1994). - Ideal chemical potential contribution in molecular dynamics simulations of the grand canonical ensemble
Samantha Weerasinghe, B. Montgomery Pettitt
Molecular Physics, 82, 897-912 (1994). - 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). - 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 - 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). - 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). - On the solubility of aqueous electrolytes
John Perkyns, B. Montgomery Pettitt
The Journal of Physical Chemistry, 98, 5147-5151 (1994). - 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). - A global model of the protein-solvent interface
Valère Lounnas, B. Montgomery Pettitt, George N. Phillips Jr.
Biophysical Journal, 66, 601-14 (1994). PubMed - 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 - 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 - 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 - 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). - Salt effects in peptide solutions: theory and simulation
Gail E. Marlow, John S. Perkyns, B. Montgomery Pettitt
Chemical Reviews, 93, 2503-2521 (1993). - 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 - 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). - 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). - 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). - 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). - 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 - 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). - 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). - 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 - 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). - A site-site theory for finite concentration saline solutions
John Perkyns, B. Montgomery Pettitt
Journal of Chemical Physics, 97, 7656-7666 (1992). - 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 - 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). - 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 - A microscopic view of protein solvation
Valère Lounnas, B. Montgomery Pettitt, L. Findsen, S. Subramaniam
The Journal of Physical Chemistry, 96, 7157-7159 (1992). - 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 - 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). - 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 - 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). - A dielectrically consistent interaction site theory for solvent—electrolyte mixtures
J. S. Perkyns, B. Montgomery Pettitt
Chemical Physics Letters, 190, 626-630 (1992). - 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). - Dynamic simulations of water at constant chemical potential
Jie Ji, Tahir Çağin, B. Montgomery Pettitt
Journal of Chemical Physics, 96, 1333-1342 (1992). - 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). - 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 - 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 - 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). - 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 - 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). - 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). - 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). - Convergence of the chemical potential in aqueous simulations
Michael Mazor, B. Montgomery Pettitt
Molecular Simulation, 6, 1-4 (1991). - Convergence of the chemical potential in aqueous simulations
Michael Mazor, B. Montgomery Pettitt
Molecular Simulation, 6, 1-4 (1991). - Molecular dynamics with a variable number of molecules
Tahir Çağin, B. Montgomery Pettitt
Molecular Physics, 72, 169-175 (1991). - 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). - 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). - 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 - Diatomic intercalation in lamellar graphite compounds
Zhuo-Min Chen, B. Montgomery Pettitt
Physical Review B, 42, 8173-8178 (1990). PubMed - 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). - A theoretical study of like ion pairs in solution
Liem X. Dang, B. Montgomery Pettitt
The Journal of Physical Chemistry, 94, 4303-4308 (1990). - 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
- Hydration effects on the electrostatic potential around tuftsin
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- 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 - Elastic constants of nickel: variations with respect to temperature and pressure
Tahir Çağin, B. Montgomery Pettitt
Physical Review B, 39, 12484-12491 (1989). PubMed - 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). - Thermodynamics of diatomic guests in β-quinol clathrates
Liem X. Dang, B. Montgomery Pettitt
The Journal of Physical Chemistry, 93, 3794-3799 (1989). - 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). - 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). - 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). - Methods for calculating geometries of transition states in solution
Jeffry D. Madura, B. Montgomery Pettitt, J. Andrew McCammon
> Chemical Physics, 129, 185-191 (1989). - 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). - Molecular dynamics of coat proteins of the human rhinovirus
Wan F. Lau, B. Montgomery Pettitt, Terry P. Lybrand
Molecular Simulation, 1, 385-398 (1988). - 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). - Effects of truncating long-range interactions in aqueous ionic solution simulations
Jeffry D. Madura, B. Montgomery Pettitt
Chemical Physics Letters, 150, 105-108 (1988). - 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). - A theoretical study of the inclusion complexes of β-quinol
Liem X. Dang, B. Montgomery Pettitt
Journal of Chemical Physics, 89, 968-974 (1988). - 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). - Water under high pressure
Jeffry D. Madura, B. Montgomery Pettitt, Daniel F. Calef
Molecular Physics, 64, 325-336 (1988). - 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). - Configurational entropy of native proteins
M. Karplus, T. Ichiye, B. M. Pettitt
Biophysical Journal, 52, 1083-5 (1987). PubMed - 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). - Conformations of the glycine dipeptide
Wan F. Lau, B. Montgomery Pettitt
Biopolymers, 26, 1817-1831 (1987). - 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). - Proteins
B.M. Pettitt
McGraw-Hill World Book Encyclopedia 1988 Yearbook of Science and Technology, ed. S. Parker, 360-362 (1987) - A theoretical study of the structure of shocked water
Daniel F. Calef, B. Montgomery Pettitt
Chemical Physics Letters, 139, 129-133 (1987). - Chloride ion pairs in water
Liem X. Dang, B. Montgomery Pettitt
Journal of the American Chemical Society, 109, 5531-5532 (1987). - Simple intramolecular model potentials for water
Liem X. Dang, B. Montgomery Pettitt
The Journal of Physical Chemistry, 91, 3349-3354 (1987). - Solvated chloride ions at contact
L. X. Dang, B. M. Pettitt
Journal of Chemical Physics, 86, 6560-6561 (1987). - Two-dimensional fluids in a periodic external potential: intercalation in graphite
Omar A. Karim, B. Montgomery Pettitt
Chemical Physics Letters, 137, 72-77 (1987). - The structure of water surrounding a peptide: a theoretical approach
B. Montgomery Pettitt, Martin Karplus
Chemical Physics Letters, 136, 383-386 (1987). - 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). - New approaches to solvent-mediated molecular interactions
B. Montgomery Pettitt, Peter J. Rossky
Israel Journal of Chemistry, 27, 156-62 (1986). - 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). - 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). - 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). - 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). - 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). - 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). - 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). - 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). - 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). - 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). - 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). - 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). - 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). - 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). - 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). - 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). - 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). - 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). - Collinear reaction surface for He and ArH+
B. M. Pettitt, Kent Jacobson, R. L. Matcha
Journal of Chemical Physics, 72, 2892-4 (1980). - 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). - 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). - 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). - 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). - 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).
- Selective elimination of interactions: a method for assessing thermodynamic contributions to ligand binding with application to rhinovirus antivirals
