| [1] |
Robert L. Matcha, Bernard M. Pettitt, Paul F. Meier, and Phil Pendergast.
Potential energy surface for the collinear reaction of neon and heh+.
Journal of Chemical Physics, 69(5):2264-5, 1978.
CAN 90:29276 65-2 General Physical Chemistry Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0021-9606 written in English. 12200-65-6
Role: PRP (Properties) (heat of reaction of, with helium); 7440-59-7 Role:
PRP (Properties) (heat of reaction of, with neon hydride ion); 68694-95-1
Role: PRP (Properties) (potential surface for); 7440-01-9 Role: RCT
(Reactant), RACT (Reactant or reagent) (reaction of, with helium-hydride,
potential surface for); 17009-49-3 Role: RCT (Reactant), RACT (Reactant or
reagent) (reaction of, with neon, potential surface for). [ bib | Abstract ] |
| [2] |
R. L. Matcha, B. M. Pettitt, B. I. Ramirez, and W. R. McIntire.
Theoretical compton profile anisotropies in molecules and solids.
iii. relationship of parallel-perpendicular anisotropies to charge
distributions in alkali chloride molecules.
Journal of Chemical Physics, 69(7):3025-33, 1978.
CAN 90:12458 65-1 General Physical Chemistry Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0021-9606 written in English. 7447-40-7;
7447-41-8; 7647-14-5 Role: PRP (Properties) (Compton profiles and anisotropy
of momentum distribution of, MO calcn. of). [ bib | Abstract ] |
| [3] |
Robert L. Matcha, Bernard M. Pettitt, B. I. Ramirez, and William R. McIntire.
Theoretical compton profile anisotropies in molecules and solids. v.
lithium and sodium bromide diatomics.
Journal of Chemical Physics, 70(1):558-64, 1979.
CAN 90:92893 65-4 General Physical Chemistry Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0021-9606 written in English. 7550-35-8;
7647-15-6 Role: PRP (Properties) (Compton profile anisotropy in). [ bib | Abstract ] |
| [4] |
Robert L. Matcha and Bernard M. Pettitt.
Theoretical compton profile anisotropies in molecules and solids. vi.
compton profile anisotropies and chemical binding.
Journal of Chemical Physics, 70(6):3130-2, 1979.
CAN 90:192887 65-4 General Physical Chemistry Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0021-9606 written in English. 7447-40-7;
7447-41-8; 7550-35-8; 7647-14-5; 7647-15-6; 7647-17-8; 7681-11-0; 7681-49-4;
7681-82-5; 7758-02-3; 7787-69-1; 7789-17-5; 7789-23-3; 7789-24-4; 7789-39-1;
7790-29-6; 7791-11-9; 10377-51-2; 13400-13-0; 13446-74-7 Role: PRP
(Properties) (Compton profile anisotropies in). [ bib | Abstract ] |
| [5] |
Robert L. Matcha, Bernard M. Pettitt, B. I. Ramirez, and William R. McIntire.
Theoretical compton profile anisotropies in molecules and solids. iv.
parallel-perpendicular anisotropies in alkali fluoride molecules.
Journal of Chemical Physics, 71(2):991-6, 1979.
CAN 91:97019 65-4 General Physical Chemistry Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0021-9606 written in English. 7681-49-4;
7789-23-3; 7789-24-4; 13446-74-7 Role: PRP (Properties) (Compton profile
anisotropies in, electron configuration in relation to). [ bib | Abstract ] |
| [6] |
B. M. Pettitt, Kent Jacobson, and R. L. Matcha.
Collinear reaction surface for atomic helium and argon hydride cation
(arh+).
Journal of Chemical Physics, 72(4):2892-4, 1980.
CAN 92:203845 65-2 General Physical Chemistry Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0021-9606 written in English. 12254-69-2;
12769-62-9; 13766-24-0; 30736-04-0 Role: PRP (Properties) (Morse potential
energy of, SCF-LCAO calcns. of); 17009-49-3 Role: PRP (Properties) (heat of
reaction of argon and, SCF-LCAO calcns. of); 7440-37-1 Role: PRP (Properties)
(heat of reaction of hydrohelium(1+) and, SCF-LCAO calcns. of); 73716-98-0;
73716-99-1 Role: PRP (Properties) (mol. vibrations of, SCF-LCAO calcns. of);
12254-68-1 Role: PRP (Properties) (potential surface for reaction of helium
and, SCF-LCAO calcns. of); 7440-59-7 Role: PRP (Properties) (potential
surface for reaction of hydroargon(1+) and, SCF-LCAO calcns. of). [ bib | Abstract ] |
| [7] |
Robert L. Matcha and Bernard M. Pettitt.
Theoretical compton profile anisotropies in molecules and solids.
vii. zero point compton profile anisotropies and bond polarities in alkali
halide diatomic molecules.
Journal of Chemical Physics, 72(8):4588-90, 1980.
CAN 92:220907 65-1 General Physical Chemistry Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0021-9606 written in English. 7447-40-7;
7447-41-8; 7550-35-8; 7647-14-5; 7647-15-6; 7647-17-8; 7681-11-0; 7681-49-4;
7681-82-5; 7758-02-3; 7787-69-1; 7789-17-5; 7789-23-3; 7789-24-4; 7789-39-1;
7790-29-6; 7791-11-9; 10377-51-2; 13400-13-0; 13446-74-7 Role: PRP
(Properties) (polarity and Compton profile anisotropy in). [ bib | Abstract ] |
| [8] |
Robert L. Matcha, Jr. King, Stephen C., and B. M. Pettitt.
Theory of the chemical bond. v. bond polarities of posttransition
hydrides.
Journal of Chemical Physics, 73(8):3944-6, 1980.
CAN 93:210525 65-1 General Physical Chemistry Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0021-9606 written in English. [ bib | Abstract ] |
| [9] |
B. Montgomery Pettitt, Shridhar R. Gadre, and Robert L. Matcha.
Theoretical compton profile anisotropies in molecules and solids.
viii. vibrational, rotational, and temperature-dependent diatomic alkali
halide anisotropies.
International Journal of Quantum Chemistry, Quantum Chemistry
Symposium, 14:697-706, 1980.
CAN 94:111705 73-1 Spectra by Absorption, Emission, Reflection, or
Magnetic Resonance, and Other Optical Properties Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0161-3642 written in English. 7447-41-8;
7550-35-8; 7681-49-4; 7789-23-3; 7789-24-4 Role: PRP (Properties) (Compton
profile anisotropies in, rotational, temp., and vibrational dependence of). [ bib | Abstract ] |
| [10] |
Fumio Hirata, B. Montgomery Pettitt, and Peter J. Rossky.
Application of an extended rism equation to dipolar and quadrupolar
fluids.
Journal of Chemical Physics, 77(1):509-20, 1982.
CAN 97:79058 65-1 General Physical Chemistry Dep. Chem.,Univ.
Texas,Austin,TX,USA. Journal 0021-9606 written in English. 7647-01-0;
7726-95-6; 7727-37-9 Role: PRP (Properties) (site-site pair correlation
functions of, in fluid state). [ bib | Abstract ] |
| [11] |
B. Montgomery Pettitt and Peter J. Rossky.
Integral equation predictions of liquid state structure for waterlike
intermolecular potentials.
Journal of Chemical Physics, 77(3):1451-7, 1982.
CAN 97:98839 65-7 General Physical Chemistry Dep. Chem.,Univ.
Texas,Austin,TX,USA. Journal 0021-9606 written in English. 7732-18-5 Role:
PRP (Properties) (liq. structure of, intermol. potential in). [ bib | Abstract ] |
| [12] |
Fumio Hirata, Peter J. Rossky, and B. Montgomery Pettitt.
The interionic potential of mean force in a molecular polar solvent
from an extended rism equation.
Journal of Chemical Physics, 78(6, Pt. 2):4133-44, 1983.
CAN 98:167992 68-6 Phase Equilibriums, Chemical Equilibriums, and
Solutions Dep. Chem.,Univ. Texas,Austin,TX,USA. Journal 0021-9606 written in
English. [ bib | Abstract ] |
| [13] |
B. Montgomery Pettitt and Peter J. Rossky.
The contribution of hydrogen bonding to the structure of liquid
methanol.
Journal of Chemical Physics, 78(12):7296-9, 1983.
CAN 99:70127 22-13 Physical Organic Chemistry Dep. Chem.,Univ.
Texas,Austin,TX,USA. Journal 0021-9606 written in English. 67-56-1 Role: PRP
(Properties) (structure of liq., hydrogen bonding in relation to). [ bib | Abstract ] |
| [14] |
B. M. Pettitt, Robert L. Matcha, and B. I. Ramirez.
Theoretical compton profile anisotropies in molecules and solids. ix.
chemical bonding and 0-90 anisotropies in the first-row diatomic hydrides ah.
Journal of Chemical Physics, 79(6):2913-17, 1983.
CAN 99:146452 65-5 General Physical Chemistry Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0021-9606 written in English. 3315-37-5;
3352-57-6; 7580-67-8; 7664-39-3; 13597-97-2; 13766-26-2; 13774-92-0 Role: PRP
(Properties) (Compton profiles of, bonding in relation to). [ bib | Abstract ] |
| [15] |
Peter J. Rossky, B. Montgomery Pettitt, and George Stell.
The coupling of long and short range correlations in ism liquids.
Molecular Physics, 50(6):1263-71, 1983.
CAN 100:180215 65-1 General Physical Chemistry Dep. Chem.,Univ.
Texas,Austin,TX,USA. Journal 0026-8976 written in English. [ bib | Abstract ] |
| [16] |
Martin Karplus, J. Brady, Bernard Brooks, J. Kushick, and B. Montgomery
Pettitt.
Entropy of Macromolecules.
UNC, Chapel Hill, 1984. [ bib ] |
| [17] |
B. Montgomery Pettitt and Martin Karplus.
Role of electrostatics in the structure, energy and dynamics of
biomolecules: a model study of n-methylalanylacetamide.
Journal of the American Chemical Society, 107(5):1166-73,
1985.
CAN 102:96028 34-2 Amino Acids, Peptides, and Proteins Dep.
Chem.,Harvard Univ.,Cambridge,MA,USA. Journal 0002-7863 written in English.
19701-83-8 Role: PRP (Properties) (electrostatic interaction in, calcn. of). [ bib | Abstract ] |
| [18] |
Richard Friesner, Montgomery Pettitt, and John M. Jean.
Calculation of temperature-dependent multimode resonance raman line
shapes for harmonic potential surfaces.
Journal of Chemical Physics, 82(7):2918-26, 1985. [ bib | Abstract ] |
| [19] |
B. Montgomery Pettitt and Martin Karplus.
The potential of mean force between polyatomic molecules in polar
mlecular solvents.
Journal of Chemical Physics, 83(2):781-89, 1985. [ bib | Abstract ] |
| [20] |
B. Montgomery Pettitt and Martin Karplus.
The potential of mean force surface for the alanine dipeptide in
aqueous solution: a theoretical approach.
Chemical Physics Letters, 121(3):194-201, 1985.
CAN 103:209270 6-3 General Biochemistry Dep. Chem.,Harvard
Univ.,Cambridge,MA,USA. Journal 0009-2614 written in English. 19701-83-8
Role: PRP (Properties) (potential energy surface of, conformation in relation
to). [ bib | Abstract ] |
| [21] |
Charles L. Brooks III, B. Montgomery Pettitt, and Martin Karplus.
Structural and energetic effects of truncating long ranged
interactions in ionic and polar fluids.
Journal of Chemical Physics, 83(11):5897-5908, 1985. [ bib | Abstract ] |
| [22] |
B. Montgomery Pettitt and Peter J. Rossky.
Alkali halides in water: ion-solvent correlations and ion-ion
potentials of mean force at infinite dilution.
Journal of Chemical Physics, 84(10):5836-44, 1986.
CAN 105:13111 68-6 Phase Equilibriums, Chemical Equilibriums, and
Solutions Dep. Chem.,Univ. Houston,Houston,TX,USA. Journal 0021-9606 written
in English. 7447-40-7; 7447-41-8; 7647-14-5; 7681-49-4; 7789-23-3 Role: PRP
(Properties) (interionic potentials for, in aq. solns.); 16887-00-6;
16984-48-8; 17341-24-1; 17341-25-2; 24203-36-9 Role: PRP (Properties)
(potential of, in aq. soln.). [ bib | Abstract ] |
| [23] |
B. Montgomery Pettitt and Martin Karplus.
Interaction energies: their role in drug design.
Topics in Molecular Pharmacology, 3(Mol. Graphics Drug
Des.):75-113, 1986.
CAN 106:112928 1-0 Pharmacology Dep. Chem.,Harvard
Univ.,Cambridge,MA,USA. Journal; General Review 0167-7101 written in English. [ bib | Abstract ] |
| [24] |
B. Montgomery Pettitt, Martin Karplus, and Peter J. Rossky.
Integral equation model for aqueous solvation of polyatomic solutes:
application to the determination of the free energy surface for the internal
motion of biomolecules.
Journal of Physical Chemistry, 90(23):6335-45, 1986.
CAN 105:187049 9-10 Biochemical Methods Dep. Chem.,Harvard
Univ.,Cambridge,MA,USA. Journal 0022-3654 written in English. 19701-83-8
Role: ANST (Analytical study) (solvent-modified, potential surface for). [ bib | Abstract ] |
| [25] |
B. Montgomery Pettitt and Peter J. Rossky.
New approaches to solvent-mediated molecular interactions.
Israel Journal of Chemistry, 27(2):156-62, 1986.
CAN 107:65514 68-0 Phase Equilibriums, Chemical Equilibriums, and
Solutions Dep. Chem.,Univ. Houston,Houston,TX,USA. Journal; General Review
0021-2148 written in English. [ bib | Abstract ] |
| [26] |
B. Montgomery Pettitt and Daniel F. Calef.
On the structure of high-density water at constant temperature.
Journal of Physical Chemistry, 91(6):1541-5, 1987.
CAN 106:108302 65-7 General Physical Chemistry Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0022-3654 written in English. 1333-74-0 Role:
PRP (Properties) (hydrogen bond, in water at high pressure); 7732-18-5 Role:
PRP (Properties) (structure of high-d., at const. temp.). [ bib | Abstract ] |
| [27] |
B. Montgomery Pettitt and Martin Karplus.
The structure of water surrounding a peptide: a theoretical approach.
Chemical Physics Letters, 136(5):383-6, 1987.
CAN 107:111367 6-3 General Biochemistry Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0009-2614 written in English. 1333-74-0 Role:
BIOL (Biological study) (hydrogen bond, water structure surrounding peptides
response to, modeling of); 19701-83-8 Role: BIOL (Biological study)
(structure of water around, calcn. of); 7732-18-5 (Water) Role: PRP
(Properties) (structure of, around peptides, calcn. of). [ bib | Abstract ] |
| [28] |
Omar A. Karim and B. Montgomery Pettitt.
Two-dimensional fluids in a periodic external potential:
intercalation in graphite.
Chemical Physics Letters, 137(1):72-7, 1987.
CAN 107:121260 65-1 General Physical Chemistry Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0009-2614 written in English. 7782-42-5D
(Graphite) Role: PRP (Properties) (structure factor of). [ bib | Abstract ] |
| [29] |
L. X. Dang and B. M. Pettitt.
Solvated chloride ions at contact.
Journal of Chemical Physics, 86(11):6560-1, 1987.
CAN 107:65641 68-6 Phase Equilibriums, Chemical Equilibriums, and
Solutions Chem. Dep.,Univ. Houston,Houston,TX,USA. Journal 0021-9606 written
in English. 16887-00-6 (Chloride) Role: PRP (Properties) (neg. ion pairs,
simulation of, at contact). [ bib | Abstract ] |
| [30] |
Liem X. Dang and B. Montgomery Pettitt.
Simple intramolecular model potentials for water.
Journal of Physical Chemistry, 91(12):3349-54, 1987.
CAN 106:220251 65-5 General Physical Chemistry Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0022-3654 written in English. 7732-18-5
(Water) Role: PRP (Properties) (intramol. model potential for). [ bib | Abstract ] |
| [31] |
Liem X. Dang and B. Montgomery Pettitt.
Chloride ion pairs in water.
Journal of the American Chemical Society, 109(18):5531-2,
1987.
CAN 107:102862 65-1 General Physical Chemistry Chem. Dep.,Univ.
Houston,Houston,TX,USA. Journal 0002-7863 written in English. 16887-00-6
(Chloride) Role: PRP (Properties) (solvent-averaged potential of pair of, in
water, quantum statistical mech. study of). [ bib | Abstract ] |
| [32] |
Daniel F. Calef and B. Montgomery Pettitt.
A theoretical study of the structure of shocked water.
Chemical Physics Letters, 139(2):129-33, 1987.
CAN 107:162352 65-8 General Physical Chemistry Livermore Natl.
Lab.,Univ. California,Livermore,CA,USA. Journal 0009-2614 written in English.
7732-18-5 (Water) Role: PRP (Properties) (structure of, behind shock waves). [ bib | Abstract ] |
| [33] |
B. Montgomery Pettitt.
Proteins.
In S. Parker, editor, Mc-Graw Hill World Book Encyclopedia 1988
Yearbook of Science and Technology, pages 360-362, 1987. [ bib ] |
| [34] |
Terry P. Lybrand, Wan F. Lau, J. Andrew McCammon, and B. Montgomery Pettitt.
Molecular dynamics studies on antiviral agents: thermodynamics of
solvation and binding.
UCLA Symposia on Molecular and Cellular Biology, New Series,
69(Protein Struct., Folding, Des. 2):227-33, 1987.
CAN 108:124055 1-3 Pharmacology Dep. Chem.,Univ.
Houston,Houston,TX,USA. Journal 0735-9543 written in English. 87495-31-6 (WIN
51711); 98102-61-5 (WIN 52084) Role: BAC (Biological activity or effector,
except adverse), BSU (Biological study, unclassified), THU (Therapeutic use),
BIOL (Biological study), USES (Uses) (antiviral activity of, thermodn. of
solvation and binding in relation to). [ bib | Abstract ] |
| [35] |
Wan F. Lau and B. Montgomery Pettitt.
Conformations of the glycine dipeptide.
Biopolymers, 26(11):1817-31, 1987.
CAN 108:94927 34-3 Amino Acids, Peptides, and Proteins Dep.
Chem.,Univ. Houston,Houston,TX,USA. Journal 0006-3525 written in English.
7606-79-3 Role: PRP (Properties) (conformation of). [ bib | Abstract ] |
| [36] |
Jeffry D. Madura, B. Montgomery Pettitt, and J. Andrew McCammon.
Geometric considerations in the calculation of relative free energies
of activation.
Chemical Physics Letters, 141(1-2):83-7, 1987.
CAN 108:63328 67-3 Catalysis, Reaction Kinetics, and Inorganic
Reaction Mechanisms Dep. Chem.,Univ. Houston,Houston,TX,USA. Journal
0009-2614 written in English. [ bib | Abstract ] |
| [37] |
M. Karplus, T. Ichiye, and B. M. Pettitt.
Configurational entropy of native proteins.
Biophysical Journal, 52(6):1083-5, 1987.
CAN 108:126934 6-3 General Biochemistry Dep. Chem.,Harvard
Univ.,Cambridge,MA,USA. Journal 0006-3495 written in English. 9087-70-1
(Bovine pancreatic trypsin inhibitor) Role: PRP (Properties) (configurational
entropy of, simulation of). [ bib | Abstract ] |
| [38] |
V. J. Hruby, L. F. Kao, B. M. Pettitt, and M. Karplus.
The conformational properties of the delta-opioid peptide
[d-pen2,d-pen5]enkephalin in aqueous-solution determined by nmr and energy
minimization calculations.
J. Am. Chem. Soc., 110:3351-3359, 1988. [ bib ] |
| [39] |
J. D. Madura, B. M. Pettitt, and D. F. Calef.
Water under high-pressure.
Mol. Phys., 64:325-336, 1988. [ bib ] |
| [40] |
B. M. Pettitt and M. Karplus.
Conformational free-energy of hydration for the alanine dipeptide -
thermodynamic analysis.
J. Phys. Chem., 92:3994-3997, 1988. [ bib ] |
| [41] |
L. X. Dang and B. M. Pettitt.
A theoretical-study of the inclusion complexes of beta-quinol.
J. Chem. Phys., 89:968-974, 1988. [ bib ] |
| [42] |
Z. M. Chen, O. A. Karim, and B. M. Pettitt.
A theory of the interionic structure of graphite-intercalation
synthetic metals - variations with respect to interactions and state.
J. Chem. Phys., 89:1042-1048, 1988. [ bib ] |
| [43] |
J. D. Madura and B. M. Pettitt.
Effects of truncating long-range interactions in aqueous ionic
solution simulations.
Chem. Phys. Lett., 150:105-108, 1988. [ bib ] |
| [44] |
III Brooks, Charles L., Martin Karplus, and B. Montgomery Pettitt.
Advances in Chemical Physics, Vol. 71: Proteins: A Theoretical
Perspective of Dynamics, Structure, and Thermodynamics.
John Wiley and Sons, USA, 1988.
CAN 110:110469 6-3 General Biochemistry USA. Book written in English. [ bib ] |
| [45] |
Wan F. Lau, B. M. Pettitt, and Terry P. Lybrand.
Molecular dynamics of coat proteins of the human rhinovirus.
Molecular Simulation, 1:385-398, 1988. [ bib ] |
| [46] |
V. L. Hruby, W. Kazmierski, B. Montgomery Pettitt, and F. Al-Obeidi.
Conformational Constraints in the Design of Receptor Selective
Peptides: Conformational Analysis and Molecular Dynamics, pages 13-27.
Plenum, New York, NY, 1988. [ bib ] |
| [47] |
J. D. Madura, B. M. Pettitt, and J. A. Mccammon.
Methods for calculating geometries of transition-states in solution.
Chem. Phys., 129:185-191, 1989. [ bib ] |
| [48] |
V. L. Hruby and B. Montgomery Pettitt.
Conformational-Biological Activity Relationships for Receptor
Selective, Conformationally Constrained Opioid Peptides, pages 405-452.
Dekker, New York, NY, 1988. [ bib ] |
| [49] |
B. Montgomery Pettitt.
Successes, Failures and Curiosities in Free Energy
Calculations, pages 94-100.
ESCOM, Leiden, 1989. [ bib ] |
| [50] |
F. Alobeidi, M. E. Hadley, B. M. Pettitt, and V. J. Hruby.
Design of a new class of superpotent cyclic alpha-melanotropins based
on quenched dynamic simulations.
J. Am. Chem. Soc., 111:3413-3416, 1989. [ bib ] |
| [51] |
L. X. Dang and B. M. Pettitt.
Thermodynamics of diatomic guests in beta-quinol clathrates.
J. Phys. Chem., 93:3794-3799, 1989. [ bib ] |
| [52] |
W. F. Lau and B. M. Pettitt.
Dynamics of an oxazole compound bound to a common cold virus.
J. Am. Chem. Soc., 111:4111-4113, 1989. [ bib ] |
| [53] |
T. Cagin and B. M. Pettitt.
Elastic-constants of nickel - variations with respect to temperature
and pressure.
Phys. Rev. B, 39:12484-12491, 1989. [ bib ] |
| [54] |
W. F. Lau and B. M. Pettitt.
Selective elimination of interactions - a method for assessing
thermodynamic contributions to ligand-binding with application to rhinovirus
antivirals.
J. Medicinal Chem., 32:2542-2547, 1989. [ bib ] |
| [55] |
G. L. Ramé, W. F. Lau, and B. M. Pettitt.
Flexibility of tripeptides in solution - free-energy molecular
mechanics.
Int. J. Peptide Protein Research, 35:315-327, 1990. [ bib ] |
| [56] |
L. X. Dang and B. M. Pettitt.
A theoretical-study of like ion-pairs in solution.
J. Phys. Chem., 94:4303-4308, 1990. [ bib ] |
| [57] |
Z. M. Chen and B. M. Pettitt.
Free Energy of Intercalation: The Structure of Graphite
Intercalation Compounds, pages 103-117.
1990. [ bib ] |
| [58] |
Z. M. Chen and B. M. Pettitt.
Diatomic intercalation in lamellar graphite compounds.
Phys. Rev. B, 42:8173-8178, 1990. [ bib ] |
| [59] |
H. W. T. van Vlijmen, G. L. Ramé, and B. M. Pettitt.
A study of model energetics and conformational properties of
polynucleotide triplexes.
Biopolymers, 30:517-532, 1990. [ bib ] |
| [60] |
Modeling of solvation effects in biopolymer solutions.
Theor. Biochem. Mol. Biophys., 2:223-9, 1991.
CAN 115:202174 9-0 Biochemical Methods Chem. Dep.,Univ.
Houston,Houston,TX,USA. Conference; General Review written in English. [ bib | Abstract ] |
| [61] |
P. E. Smith, L. X. Dang, and B. M. Pettitt.
Simulation of the structure and dynamics of the bis(penicillamine)
enkephalin zwitterion.
J. Am. Chem. Soc., 113:67-73, 1991. [ bib | Abstract ] |
| [62] |
T. Cagin and B. M. Pettitt.
Molecular-dynamics with a variable number of molecules.
Mol. Phys., 72:169-175, 1991. [ bib | Abstract ] |
| [63] |
Convergence of the chemical potential in aqueous solutions.
Molecular Simulations, 6:1-4, 1991. [ bib ] |
| [64] |
T. Cagin and B. M. Pettitt.
Grand molecular dynamics: A method for open systems.
Molecular Simulations, 6:5-26, 1991. [ bib ] |
| [65] |
A. D. Buckingham, editor.
Time scales and fluctuations of protein dynamics: Metmyoglobin
in aqueous solution, pages 168-93.
Chapman Hall, London, 1993.
CAN 122:3624 6-0 General Biochemistry Dep. Med. and Pharm.
Chem.,Univ. Toledo,Toledo,OH,USA. Conference; General Review written in
English. [ bib | Abstract ] |
| [66] |
H. A. Yu, B. M. Pettitt, and M. Karplus.
Aqueous solvation of n-methylacetamide conformers - comparison of
simulations and integral-equation theories.
J. Am. Chem. Soc., 113:2425-2434, 1991. [ bib | Abstract ] |
| [67] |
T. Cagin, M. Holder, and B. M. Pettitt.
A method for modeling icosahedral virions - rotational symmetry
boundary-conditions.
J. Computational Chem., 12:627-634, 1991. [ bib | Abstract ] |
| [68] |
P. E. Smith, F. Alobeidi, and B. M. Pettitt.
Aspects of the design of conformationally constrained peptides.
Methods In Enzymology, 202:411-436, 1991. [ bib ] |
| [69] |
P. E. Smith and B. M. Pettitt.
Effects of salt on the structure and dynamics of the
bis(penicillamine) enkephalin zwitterion - a simulation study.
J. Am. Chem. Soc., 113:6029-6037, 1991. [ bib | Abstract ] |
| [70] |
R. H. Durland, D. J. Kessler, S. Gunnell, M. Duvic, B. M. Pettitt, and M. E.
Hogan.
Binding of triple helix forming oligonucleotides to sites in gene
promoters.
Biochem., 30:9246-9255, 1991. [ bib | Abstract ] |
| [71] |
B. M. Pettitt, T. Matsunaga, F. Alobeidi, C. Gehrig, V. J. Hruby, and
M. Karplus.
Dynamic search for bis-penicillamine enkephalin conformations.
Biophys. J., 60:1540-1544, 1991. [ bib | Abstract ] |
| [72] |
P. E. Smith and B. M. Pettitt.
Peptides in ionic-solutions - a comparison of the ewald and switching
function techniques.
J. Chem. Phys., 95:8430-8441, 1991. [ bib | Abstract ] |
| [73] |
J. Ji, T. Cagin, and B. M. Pettitt.
Dynamic simulations of water at constant chemical-potential.
J. Chem. Phys., 96:1333-1342, 1992. [ bib | Abstract ] |
| [74] |
L. X. Dang, B. M. Pettitt, and P. J. Rossky.
On the correlation between like ion-pairs in water.
J. Chem. Phys., 96:4046-4047, 1992. [ bib | Abstract ] |
| [75] |
J. S. Perkyns and B. M. Pettitt.
A dielectrically consistent interaction site theory for solvent
electrolyte mixtures.
Chem. Phys. Lett., 190:626-630, 1992. [ bib | Abstract ] |
| [76] |
Y. K. Cheng and B. M. Pettitt.
Hoogsteen versus reversed-hoogsteen base-pairing - dna triple
helices.
J. Am. Chem. Soc., 114:4465-4474, 1992. [ bib | Abstract ] |
| [77] |
S. D. Oconnor, P. E. Smith, F. Alobeidi, and B. M. Pettitt.
Quenched molecular-dynamics simulations of tuftsin and proposed
cyclic analogs.
J. Medicinal Chem., 35:2870-2881, 1992. [ bib | Abstract ] |
| [78] |
Paul E. Smith and B. Montgomery Pettitt.
Forms of molecular dynamics.
Landolt-Börnstein. [ bib | Abstract ] |
| [79] |
V. Mohan, M. E. Davis, J. A. Mccammon, and B. M. Pettitt.
Continuum model-calculations of solvation free-energies - accurate
evaluation of electrostatic contributions.
J. Phys. Chem., 96:6428-6431, 1992. [ bib | Abstract ] |
| [80] |
Z. M. Chen, B. M. Pettitt, G. Reiter, S. C. Moss, and O. A. Karim.
Comparison of structural theories for graphite-intercalation
compounds.
Phys. Rev. B, 46:10476-10478, 1992. [ bib | Abstract ] |
| [81] |
V. Lounnas, B. M. Pettitt, L. Findsen, and S. Subramaniam.
A microscopic view of protein solvation.
J. Phys. Chem., 96:7157-7159, 1992. [ bib | Abstract ] |
| [82] |
P. E. Smith and B. M. Pettitt.
Amino-acid side-chain populations in aqueous and saline solution -
bis-penicillamine enkephalin.
Biopolymers, 32:1623-1629, 1992. [ bib | Abstract ] |
| [83] |
S. L. Lin, J. Mellorcrummey, B. M. Pettitt, and G. N. Phillips.
Molecular-dynamics on a distributed-memory multiprocessor.
J. Computational Chem., 13:1022-1035, 1992. [ bib | Abstract ] |
| [84] |
Y. K. Cheng and B. M. Pettitt.
Stabilities of double-strand and triple-strand helical nucleic-acids.
Progress In Biophys. & Mol. Biol., 58:225-257, 1992. [ bib | Abstract ] |
| [85] |
J. Perkyns and B. M. Pettitt.
A site site theory for finite concentration saline solutions.
J. Chem. Phys., 97:7656-7666, 1992. [ bib | Abstract ] |
| [86] |
D. J. Kouri, W. Zhu, X. Ma, B. M. Pettitt, and D. K. Hoffman.
Monte-carlo evaluation of real-time feynman path-integrals for
quantal many-body dynamics - distributed approximating functions and gaussian
sampling.
J. Phys. Chem., 96:9622-9630, 1992. [ bib | Abstract ] |
| [87] |
V. Mohan, Y. K. Cheng, G. E. Marlow, and B. M. Pettitt.
Molecular recognition of watson-crick base-pair reversals in
triple-helix formation - use of nonnatural oligonucleotide bases.
Biopolymers, 33:1317-1325, 1993. [ bib | Abstract ] |
| [88] |
Ji Jie and B. Montgomery Pettitt.
Grand Molecular Dynamics: An application of extended system
dynamics, pages 67-81.
ES-COM, Leiden, 1993. [ bib ] |
| [89] |
P. E. Smith and B. M. Pettitt.
Stochastic dynamics simulations of the alanine dipeptide using a
solvent-modified potential-energy surface.
J. Phys. Chem., 97:6907-6913, 1993. [ bib | Abstract ] |
| [90] |
M. Guhabiswas, M. Holder, and B. M. Pettitt.
On the mechanism of hrv-14 antiviral compounds - slow growth as a
conformational search procedure.
J. Medicinal Chem., 36:3489-3495, 1993. [ bib | Abstract ] |
| [91] |
P. E. Smith, G. E. Marlow, and B. M. Pettitt.
Peptides in ionic-solutions - a simulation study of a
bis(penicillamine) enkephalin in sodium-acetate solution.
J. Am. Chem. Soc., 115:7493-7498, 1993. [ bib | Abstract ] |
| [92] |
V. Mohan, P. E. Smith, and B. M. Pettitt.
Evidence for a new spine of hydration - solvation of dna triple
helices.
J. Am. Chem. Soc., 115:9297-9298, 1993. [ bib | Abstract ] |
| [93] |
V. Mohan, P. E. Smith, and B. M. Pettitt.
Molecular-dynamics simulation of ions and water around triplex dna.
J. Phys. Chem., 97:12984-12990, 1993. [ bib | Abstract ] |
| [94] |
D. J. Kouri, W. Zhu, X. Ma, B. M. Pettitt, and D. K. Hoffman.
Monte-carlo evaluation of real-time feynman path-integrals for
quantal many-body dynamics - distributed approximating functions and gaussian
sampling - reply.
J. Phys. Chem., 97:8107-8107, 1993. [ bib | Abstract ] |
| [95] |
D. J. Kessler, B. M. Pettitt, Y. K. Cheng, S. R. Smith, K. Jayaraman, H. M. Vu,
and M. E. Hogan.
Triple-helix formation at distant sites - hybrid oligonucleotides
containing a polymeric linker.
Nucleic Acids Research, 21:4810-4815, 1993. [ bib | Abstract ] |
| [96] |
G. E. Marlow, J. S. Perkyns, and B. M. Pettitt.
Salt effects in peptide solutions - theory and simulation.
Chem. Rev., 93:2503-2521, 1993. [ bib | Abstract ] |
| [97] |
Gail E. Marlow and B. Montgomery Pettitt.
Theoretical and experimental studies of salt-peptide solutions.
Adv. Comput. Biology, 1:231-248, 1994. [ bib ] |
| [98] |
Rahul Mitra, B. Montgomery Pettitt, Graciela L. Ramé, and R. D. Blake.
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.
Nucleic Acids Research, 21(25):6028-6037, 1993. [ bib | Abstract ] |
| [99] |
V. Lounnas and B. M. Pettitt.
A connected cluster of hydration around myoglobin - correlation
between molecular-dynamics simulations and experiment.
Proteins-structure Function Genetics, 18:133-147, 1994. [ bib | Abstract ] |
| [100] |
V. Lounnas and B. M. Pettitt.
Distribution function implied dynamics versus residence times and
correlations - solvation shells of myoglobin.
Proteins-structure Function Genetics, 18:148-160, 1994. [ bib | Abstract ] |
| [101] |
V. Lounnas, B. M. Pettitt, and G. N. Phillips.
A global-model of the protein-solvent interface.
Biophys. J., 66:601-614, 1994. [ bib | Abstract ] |
| [102] |
K. Burgess, K. K. Ho, and B. M. Pettitt.
A gamma-turn structure induced by 2s,3s-2,3-methanomethionine.
J. Am. Chem. Soc., 116:799-800, 1994. [ bib ] |
| [103] |
J. Perkyns and B. M. Pettitt.
On the solubility of aqueous-electrolytes.
J. Phys. Chem., 98:5147-5151, 1994. [ bib | Abstract ] |
| [104] |
J. Ji and B. M. Pettitt.
Phase-transitions of water at constant excess chemical-potential - an
application of grand molecular-dynamics.
Mol. Phys., 82:67-83, 1994. [ bib | Abstract ] |
| [105] |
W. R. Cannon, B. M. Pettitt, and J. A. Mccammon.
Sulfate anion in water - model structural, thermodynamic, and dynamic
properties.
J. Phys. Chem., 98:6225-6230, 1994. [ bib | Abstract ] |
| [106] |
J. Perkyns and B. M. Pettitt.
Integral-equation approaches to structure and thermodynamics of
aqueous salt-solutions.
Biophys. Chem., 51:129-146, 1994. [ bib | Abstract ] |
| [107] |
S. Weerasinghe and B. M. Pettitt.
Ideal chemical-potential contribution in molecular-dynamics
simulations of the grand-canonical ensemble.
Mol. Phys., 82:897-912, 1994. [ bib | Abstract ] |
| [108] |
C. V. Valdeavella, J. S. Perkyns, and B. M. Pettitt.
Investigations into the common ion effect.
J. Chem. Phys., 101:5093-5109, 1994. [ bib | Abstract ] |
| [109] |
P. E. Smith and B. M. Pettitt.
Modeling solvent in biomolecular systems.
J. Phys. Chem., 98:9700-9711, 1994. [ bib | Abstract ] |
| [110] |
J. E. Mertz and B. M. Pettitt.
Molecular-dynamics at a constant ph.
Int. J. Supercomputer Applications High Performance Computing,
8:47-53, 1994. [ bib | Abstract ] |
| [111] |
K. Burgess, K. K. Ho, and B. M. Pettitt.
Conformational effects of substituting methionine with
(2s,3s)-2,3-methanomethionine in phe-met-arg-phe-nh2.
J. Am. Chem. Soc., 117:54-65, 1995. [ bib | Abstract ] |
| [112] |
C. Stenland and B. M. Pettitt.
Binary-solution critical opalescence - mole fraction versus
temperature phase-diagram.
J. Chem. Education, 72:560-564, 1995. [ bib ] |
| [113] |
J. A. Mccammon, B. M. Pettitt, and L. R. Scott.
Ordinary differential-equations of molecular-dynamics.
Computers & Mathematics With Applications, 28:319-326, 1994. [ bib | Abstract ] |
| [114] |
J. S. Perkyns and B. M. Pettitt.
Peptide conformations are restricted by solution stability.
J. Phys. Chem., 99:1-2, 1995. [ bib | Abstract ] |
| [115] |
Robert Haacke and B. Montgomery Pettitt.
The scaling of molecular dynamics on the ksr-1.
In I.E.E.E. Proceedings, volume 5, pages 142-152, 1995. [ bib ] |
| [116] |
G. N. Phillips and B. M. Pettitt.
Structure and dynamics of the water around myoglobin.
Protein Science, 4:149-158, 1995. [ bib | Abstract ] |
| [117] |
S. Weerasinghe, P. E. Smith, V. Mohan, Y. K. Cheng, and B. M. Pettitt.
Nanosecond dynamics and structure of a model dna triple-helix in
saltwater solution.
J. Am. Chem. Soc., 117:2147-2158, 1995. [ bib | Abstract ] |
| [118] |
Z. M. Chen and B. M. Pettitt.
Nonisotropic solution of an oz equation - matrix-methods for
integral-equations.
Computer Phys. Comm., 85:239-250, 1995. [ bib | Abstract ] |
| [119] |
R. Mitra, B. M. Pettitt, and R. D. Blake.
Conformational states governing the rates of spontaneous transition
mutations.
Biopolymers, 36:169-179, 1995. [ bib | Abstract ] |
| [120] |
Y. K. Cheng and B. M. Pettitt.
Solvent effects on model d(cg.g)(7) and d(ta.t)(7) dna triple
helices.
Biopolymers, 35:457-473, 1995. [ bib | Abstract ] |
| [121] |
J. B. Clarage, T. Romo, B. K. Andrews, B. M. Pettitt, and G. N. Phillips.
A sampling problem in molecular-dynamics simulations of
macromolecules.
Proc. National Acad. Sciences United States Am., 92:3288-3292,
1995. [ bib | Abstract ] |
| [122] |
P. E. Smith and B. M. Pettitt.
Efficient ewald electrostatic calculations for large systems.
Computer Phys. Comm., 91:339-344, 1995. [ bib | Abstract ] |
| [123] |
L. Q. Yang, S. Weerasinghe, P. E. Smith, and B. M. Pettitt.
Dielectric response of triplex dna in ionic solution from
simulations.
Biophys. J., 69:1519-1527, 1995. [ bib | Abstract ] |
| [124] |
C. V. Valdeavella, H. D. Blatt, and B. M. Pettitt.
Simulations of conformers of tuftsin and a cyclic tuftsin analog.
Int. J. Peptide Protein Research, 46:372-380, 1995. [ bib | Abstract ] |
| [125] |
L. Q. Yang and B. M. Pettitt.
B to A transition of DNA on the nanosecond time scale.
J. Phys. Chem., 100:2564-2566, 1996. [ bib | Abstract ] |
| [126] |
J. S. Perkyns, Y. Y. Wang, and B. M. Pettitt.
Salting in peptides, conformationally dependent solubilities and
phase behavior of a tripeptide zwitterion in electrolyte solution.
J. Am. Chem. Soc., 118:1164-1172, 1996. [ bib | Abstract ] |
| [127] |
J. Perkyns and B. M. Pettitt.
Dependence of hydration free energy on solute size.
J. Phys. Chem., 100:1323-1329, 1996. [ bib | Abstract ] |
| [128] |
S. Weerasinghe, P. E. Smith, and B. M. Pettitt.
Structure and stability of a model pyrimidine-purine-purine DNA
triple helix with a GC center dot T mismatch by simulation.
Biochem., 34:16269-16278, 1995. [ bib | Abstract ] |
| [129] |
K. Nishioka, J. McMurray, F. AlObeidi, and B. M. Pettitt.
Tuftsin and Tuftsin analogs: Biology, synthesis and design
theory.
Current Medicinal Chem., 3:153-166, 1996. [ bib | Abstract ] |
| [130] |
V. A. Makarov, B. A. Andrews, and B. Montgomery Pettitt.
Comparison of protein hydration elucidated by molecular dynamics
simulations and x-ray crystallography.
1998. [ bib | Abstract ] |
| [131] |
L. Q. Yang, C. V. Valdeavella, H. D. Blatt, and B. M. Pettitt.
Salt effects on peptide conformers: A dielectric study of tuftsin.
Biophys. J., 71:3022-3029, 1996. [ bib | Abstract ] |
| [132] |
P. E. Smith and B. M. Pettitt.
Ewald artifacts in liquid state molecular dynamics simulations.
J. Chem. Phys., 105:4289-4293, 1996. [ bib | Abstract ] |
| [133] |
W. R. Rudnicki and B. M. Pettitt.
Modeling the DNA-solvent interface.
Biopolymers, 41:107-119, 1997. [ bib | Abstract ] |
| [134] |
P. E. Smith, H. D. Blatt, and B. M. Pettitt.
A simple two-dimensional representation for the common secondary
structural elements of polypeptides and proteins.
Proteins-structure Function Genetics, 27:227-234, 1997. [ bib | Abstract ] |
| [135] |
C. V. Valdeavella, H. D. Blatt, L. Q. Yang, and B. M. Pettitt.
Hydration effects on the electrostatic potential around tuftsin.
Biopolymers, 50:133-143, 1999. [ bib | Abstract ] |
| [136] |
A. M. Micu, B. Bagheri, A. V. Ilin, L. R. Scott, and B. M. Pettitt.
Numerical considerations in the computation of the electrostatic free
energy of interaction within the Poisson-Boltzmann theory.
J. Computational Phys., 136:263-271, 1997. [ bib | Abstract ] |
| [137] |
P. E. Smith, H. D. Blatt, and B. M. Pettitt.
Environmentally dependent conformational preferences of peptides.
J. Am. Chem. Soc., 119:8714-8715, 1997. [ bib ] |
| [138] |
P. E. Smith, H. D. Blatt, and B. M. Pettitt.
On the presence of rotational Ewald artifacts in the equilibrium
and dynamical properties of a zwitterionic tetrapeptide in aqueous solution.
J. Phys. Chem. B, 101:3886-3890, 1997. [ bib | Abstract ] |
| [139] |
J. Perkyns and B. M. Pettitt.
Computationally useful bridge diagram series for the structure and
thermodynamics of Lennard-Jones fluids.
Theoretical Chem. Accounts, 96:61-70, 1997. [ bib | Abstract ] |
| [140] |
Michael Feig and Bernard Montgomery Pettitt.
Experiment vs force fields: Dna conformation from molecular dynamics
simulations.
Journal of Physical Chemistry B, 101(38):7361-7363, September
1997. [ bib ] |
| [141] |
H. D. Blatt, P. E. Smith, and B. M. Pettitt.
Protonation effects on the equilibrium and dynamical properties of
the alanine tetrapeptide.
J. Phys. Chem. B, 101:7628-7634, 1997. [ bib | Abstract ] |
| [142] |
G. C. Lynch and B. M. Pettitt.
Grand canonical ensemble molecular dynamics simulations:
Reformulation of extended system dynamics approaches.
J. Chem. Phys., 107:8594-8610, 1997. [ bib | Abstract ] |
| [143] |
M. Feig and B. M. Pettitt.
Structural equilibrium of DNA represented with different force
fields.
Biophys. J., 75:134-149, 1998. [ bib | Abstract ] |
| [144] |
L. Swint-Kruse, K. S. Matthews, P. E. Smith, and B. M. Pettitt.
Comparison of simulated and experimentally determined dynamics for a
variant of the LacI DNA-binding domain, nlac-p.
Biophys. J., 74:413-421, 1998. [ bib | Abstract ] |
| [145] |
F. Al-Obeidi, S. D. O'Connor, C. Job, V. J. Hruby, and B. M. Pettitt.
Nmr and quenched molecular dynamics studies of superpotent linear and
cyclic alpha-melanotropins.
J. Peptide Research, 51:420-431, 1998. [ bib | Abstract ] |
| [146] |
V. A. Makarov, B. K. Andrews, and B. M. Pettitt.
Reconstructing the protein-water interface.
Biopolymers, 45:469-478, 1998. [ bib | Abstract ] |
| [147] |
B. M. Pettitt, V. A. Makarov, and B. K. Andrews.
Protein hydration density: theory, simulations and crystallography.
Current Opinion In Struct. Biol., 8:218-221, 1998. [ bib | Abstract ] |
| [148] |
B. Montgomery and Pettitt.
Erratum computational useful bridge diagram series for the
structure and thermodynamics of lennard-jones fluids.
Theoretical Chemistry Accounts, 99:207-8, 1998. [ bib | Abstract ] |
| [149] |
V. A. Makarov, M. Feig, B. K. Andrews, and B. M. Pettitt.
Diffusion of solvent around biomolecular solutes: A molecular
dynamics simulation study.
Biophys. J., 75:150-158, 1998. [ bib | Abstract ] |
| [150] |
B. K. Andrews, T. Romo, J. B. Clarage, B. M. Pettitt, and G. N. Phillips.
Characterizing global substates of myoglobin.
Struct., 6:587-594, 1998. [ bib | Abstract ] |
| [151] |
K. M. Dyer, J. S. Perkyns, and B. M. Pettitt.
A reexamination of virial coefficients of the Lennard-Jones fluid.
Theoretical Chem. Accounts, 105:244-251, 2001. [ bib | Abstract ] |
| [152] |
M. Feig and B. M. Pettitt.
Modeling high-resolution hydration patterns in correlation with DNA
sequence and conformation.
J. Mol. Biol., 286:1075-1095, 1999. [ bib | Abstract ] |
| [153] |
N. V. Prabhu, J. S. Perkyns, H. D. Blatt, P. E. Smith, and B. M. Pettitt.
Comparison of the potentials of mean force for alanine tetrapeptide
between integral equation theory and simulation.
Biophys. Chem., 78:113-126, 1999. [ bib | Abstract ] |
| [154] |
N. V. Prabhu, J. S. Perkyns, B. M. Pettitt, and V. J. Hruby.
Structure and dynamics of alpha-MSH using DRISM integral equation
theory and stochastic dynamics.
Biopolymers, 50:255-272, 1999. [ bib | Abstract ] |
| [155] |
N. V. Prabhu, J. S. Perkyns, and B. M. Pettitt.
Modeling of alpha-MSH conformations with implicit solvent.
J. Peptide Research, 54:394-407, 1999. [ bib | Abstract ] |
| [156] |
G. C. Lynch, J. S. Perkyns, and B. M. Pettitt.
Kirkwood-buff thermodynamics derived from grand canonical molecular
dynamics and DRISM calculations.
J. Computational Phys., 151:135-145, 1999. [ bib | Abstract ] |
| [157] |
M. Feig and B. M. Pettitt.
Crystallographic water sites from a theoretical perspective.
Struct., 6:1351-1354, 1998. [ bib ] |
| [158] |
M. Feig, M. Abdullah, L. Johnsson, and B. M. Pettitt.
Large scale distributed data repository: design of a molecular
dynamics trajectory database.
Future Generation Computer Systems, 16:101-110, 1999. [ bib | Abstract ] |
| [159] |
M. Feig and B. M. Pettitt.
Sodium and chlorine ions as part of the DNA solvation shell.
Biophys. J., 77:1769-1781, 1999. [ bib | Abstract ] |
| [160] |
B. M. Pettitt.
A Perspective on Volume} and heat of hydration of ions - Born
M (1920) Z Phys 1 : 45.
Theoretical Chem. Accounts, 103:171-172, 2000. [ bib | Abstract ] |
| [161] |
V. A. Makarov, B. K. Andrews, P. E. Smith, and B. M. Pettitt.
Residence times of water molecules in the hydration sites of
myoglobin.
Biophys. J., 79:2966-2974, 2000. [ bib | Abstract ] |
| [162] |
B. Montgomery Pettitt and Claudia V. Valdeavella.
A comparison between simulation and Poisson-Boltzmann fields.
AIP Press, 1999. [ bib ] |
| [163] |
M. Feig and B. M. Pettitt.
A molecular simulation picture of DNA hydration around A- and
b-dna.
Biopolymers, 48:199-209, 1998. [ bib | Abstract ] |
| [164] |
L. Johnsson, Michael Feig, and B. Montgomery Pettitt.
Simdb: A problem solving environment for molecular dynamics
simulation and analysis.
1st EGRID Forum, 2000. [ bib | Abstract ] |
| [165] |
A. Vainrub and B. M. Pettitt.
Thermodynamics of association to a molecule immobilized in an
electric double layer.
Chem. Phys. Lett., 323:160-166, 2000. [ bib | Abstract ] |
| [166] |
K. Y. Wong and B. M. Pettitt.
A new boundary condition for computer simulations of interfacial
systems.
Chem. Phys. Lett., 326:193-198, 2000. [ bib | Abstract ] |
| [167] |
G. C. Lynch and B. M. Pettitt.
Semi-grand canonical molecular dynamics simulation of bovine
pancreatic trypsin inhibitor.
Chem. Phys., 258:405-413, 2000. [ bib | Abstract ] |
| [168] |
M. Feig, R. Zacharias, and B. M. Pettitt.
Conformations of an adenine bulge in a DNA octamer and its
influence on DNA structure from molecular dynamics simulations.
Biophys. J., 81:352-370, 2001. [ bib | Abstract ] |
| [169] |
N. V. Prabhu, S. A. Siddiqui, J. S. McMurray, and B. M. Pettitt.
Structural basis for the activity of pp60(c-src) protein tyrosine
kinase inhibitors.
Biopolymers, 59:167-179, 2001. [ bib | Abstract ] |
| [170] |
K. Y. Wong and B. M. Pettitt.
A study of DNA tethered to surface by an all-atom molecular
dynamics simulation.
Theoretical Chem. Accounts, 106:233-235, 2001. [ bib | Abstract ] |
| [171] |
L. H. Juarez, R. Glowinski, and B. M. Pettitt.
Numerical simulation of the sedimentation of a tripole-like body in
an incompressible viscous fluid.
Appl. Mathematics Lett., 15:743-747, 2002. [ bib | Abstract ] |
| [172] |
G. E. Marlow and B. M. Pettitt.
Simulations of the bis-penicillamine enkephalin in sodium chloride
solution: A parameter study.
Biopolymers (Peptide Science), 60:134-152, 2001. [ bib | Abstract ] |
| [173] |
L. Swint-Kruse, C. Larson, B. M. Pettitt, and K. S. Matthews.
Fine-tuning function: Correlation of hinge domain interactions with
functional distinctions between LacI and purr.
Protein Science, 11:778-794, 2002. [ bib | Abstract ] |
| [174] |
J. S. Perkyns, K. M. Dyer, and B. M. Pettitt.
Computationally useful bridge diagram series. II. Diagrams in
h-bonds.
J. Chem. Phys., 116:9404-9412, 2002. [ bib | Abstract ] |
| [175] |
K. Dyer, J. Perkyns, and B. M. Pettitt.
Computationally useful bridge diagram series. III. Lennard-Jones
mixtures.
J. Chem. Phys., 116:9413-9421, 2002. [ bib | Abstract ] |
| [176] |
V. Makarov, B. M. Pettitt, and M. Feig.
Solvation and hydration of proteins and mucleic acids: A
theoretical view of simulation and experiment.
Accounts Chem. Research, 35:376-384, 2002. [ bib | Abstract ] |
| [177] |
A. Vainrub and B. M. Pettitt.
Surface electrostatic effects in oligonucleotide microarrays:
Control and optimization of binding thermodynamics.
Biopolymers, 68:265-270, 2003. [ bib | Abstract ] |
| [178] |
A. Vainrub and B. M. Pettitt.
Coulomb blockage of hybridization in two-dimensional DNA arrays.
Phys. Rev. E, 66, 2002. [ bib | Abstract ] |
| [179] |
G. E. Marlow and B. M. Pettitt.
Simulation of the bis(penicillamine) enkephalin in ammonium chloride
solution: A comparison with sodium chloride.
Biopolymers, 68:192-209, 2003. [ bib | Abstract ] |
| [180] |
Arnold Vainrub, Tong Bin Li, Yuriy Fofanov, and B. Montgomery Pettitt.
Theoretical Considerations for the Efficient Design of DNA
Arrays, chapter 14, pages 1-12.
CRC Press, 2003. [ bib ] |
| [181] |
Y. Fofanov and B. M. Pettitt.
Reconstruction of the genetic regulatory dynamics of the rat spinal
cord development: Local Invariants approach.
J. Biomedical Informatics, 35:343-351, 2002. [ bib | Abstract ] |
| [182] |
K. Y. Wong, A. Vainrub, T. Powdrill, M. Hogan, and B. M. Pettitt.
A non-Watson-Crick motif of base-pairing on surfaces for untethered
oligonucleotides.
Mol. Simulation, 30:121-129, 2004. [ bib | Abstract ] |
| [183] |
John Marko, Michael Feig, and B. Montgomery Pettitt.
Microscopic DNA Fluctuations are in accord with macroscopic DNA
stretching elasticity without strond dependence on force field choice, pages
193-204.
Kluwer Academic Press, 2003. [ bib ] |
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A. Vainrub and B. M. Pettitt.
Sensitive quantitative nucleic acid detection using oligonucleotide
microarrays.
J. Am. Chem. Soc., 125:7798-7799, 2003. [ bib ] |
| [185] |
K. Y. Wong and B. M. Pettitt.
Orientation of DNA on a surface from simulation.
Biopolymers, 73:570-578, 2004. [ bib ] |
| [186] |
A. Vainrub and B. M. Pettitt.
Theoretical aspects of genomic variation screening using DNA
microarrays.
Biopolymers, 73:614-620, 2004. [ bib | Abstract ] |
| [187] |
C. T. Kelley and B. M. Pettitt.
A fast solver for the Ornstein-Zernike equations.
J. Computational Phys., 197:491-501, 2004. [ bib | Abstract ] |
| [188] |
J. Rösgen, B. M. Pettitt, J. Perkyns, and D. W. Bolen.
Statistical thermodynamic approach to the chemical activities in
two-component solutions.
J. Phys. Chem. B, 108:2048-2055, 2004. [ bib | Abstract ] |
| [189] |
Y. Fofanov, Y. Luo, C. Katili, J. Wang, Y. Belosludtsev, T. Powdrill,
C. Belapurkar, V. Fofanov, T. B. Li, S. Chumakov, and B. M. Pettitt.
How independent are the appearances of n-mers in different genomes?
Bioinformatics, 20:2421-2428, 2004. [ bib | Abstract ] |
| [190] |
J. Kurzak and B. M. Pettitt.
Communications overlapping in fast multipole particle dynamics
methods.
J. Computational Phys., 203:731-743, 2005. [ bib | Abstract ] |
| [191] |
Yi Luo, Charles Katili, Jim Wang, Yuri Y. Belosludtsev, Thomas F. Powdrill,
Viacheslav Fofanov, Sergey Chumakov, Yuriy Fofanov, and B. Mongomery Pettitt.
Short subsequences in genomes: How random are they?
Technical report, Computer Science, University of Houston, 4800
Calhoun, Houston, TX 77205, 2004. [ bib ] |
| [192] |
J. Rösgen, B. M. Pettitt, and D. W. Bolen.
Uncovering the basis for nonideal behavior of biological molecules.
Biochem., 43:14472-14484, 2004. [ bib | Abstract ] |
| [193] |
S. Chumakov, Catherine Putoni, B. Montgomery Pettitt, George E. Fox, Richard C.
Willson, and Yuriy Fofanov.
Using statistical properties of short subsequences in microbial
identification.
Proc. Int. Con. Math. Eng. Tech. Med. Bio. Sci. [ bib ] |
| [194] |
N. Choudhury and B. M. Pettitt.
On the mechanism of hydrophobic association of nanoscopic solutes.
J. Am. Chem. Soc., 127:3556-3567, 2005. [ bib | Abstract ] |
| [195] |
V. D. Lakhno, V. B. Sultanov, and B. M. Pettitt.
Combined hopping-superexchange model of a hole transfer in dna.
Chem. Phys. Lett., 400:47-53, 2004. [ bib | Abstract ] |
| [196] |
B. Montgomery Pettitt, Arnold Vainrub, and Ka-Yiu Wong.
DNA Saline Solutions Near Surfaces: Design Parameters of DNA
Arrays, pages 381-393.
Kluwer Academic Press, 2005. [ bib ] |
| [197] |
N. Choudhury and B. M. Pettitt.
Dynamics of water trapped between hydrophobic solutes.
J. Phys. Chem. B, 109:6422-6429, 2005. [ bib | Abstract ] |
| [198] |
N. Choudhury and B. M. Pettitt.
Local density profiles are coupled to solute size and attractive
potential for nanoscopic hydrophobic solutes.
Mol. Simulation, 31:457-463, 2005. [ bib | Abstract ] |
| [199] |
J. Kurzak and B. M. Pettitt.
Massively parallel implementation of a fast multipole method for
distributed memory machines.
J. Parallel Distributed Computing, 65:870-881, 2005. [ bib | Abstract ] |
| [200] |
K. M. Dyer, J. S. Perkyns, and B. M. Pettitt.
Simple bond length dependence: A correspondence between reactive
fluid theories.
J. Chem. Phys., 122:236101-1-236101-2, 2005. [ bib ] |
| [201] |
C. Y. Chen, B. W. Beck, K. Krause, and B. M. Pettitt.
Solvent participation in Serratia marcescens endonuclease
complexes.
Proteins-structure Function Bioinformatics, 62:982-995, 2006. [ bib | Abstract ] |
| [202] |
J. Rösgen, B. M. Pettitt, and D. W. Bolen.
Protein folding, stability, and solvation structure in osmolyte
solutions.
Biophys. J., 89:2988-2997, 2005. [ bib | Abstract ] |
| [203] |
K. M. Dyer, J. S. Perkyns, and B. M. Pettitt.
Effective density terms in proper integral equations.
J. Chem. Phys., 123:204512-1-204512-11, 2005. [ bib | Abstract ] |
| [204] |
Graham L. Randall, B. Montgomery Pettitt, Gregory R. Buck, and E. Lynn
Zechiedrich.
Electrostatics of dna-dna juxtapositions: consequences for type ii
topoisomerase function.
Journal of Physics: Condensed Matter, 18:173-185, 2006. [ bib | Abstract ] |
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