Peter A. Kollman
According to our database1,
Peter A. Kollman
authored at least 33 papers
between 1987 and 2005.
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Bibliography
2005
Junmei Wang, Romain M. Wolf, James W. Caldwell, Peter A. Kollman, and David A. Case, "Development and testing of a general amber force field" Journal of Computational Chemistry(2004) 25(9) 1157-1174.
J. Comput. Chem., 2005
2004
Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculations.
J. Comput. Chem., 2004
2003
A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations.
J. Comput. Chem., 2003
J. Comput. Chem., 2003
The intramolecular mechanism for the second proton transfer in triosephosphate isomerase (TIM): A QM/FE approach.
J. Comput. Chem., 2003
2002
pKa, MM, and QM studies of mechanisms of -lactamases and penicillin-binding proteins: Acylation step.
J. Comput. Chem., 2002
J. Comput. Chem., 2002
2001
Automatic parameterization of force field by systematic search and genetic algorithms.
J. Comput. Chem., 2001
Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases.
J. Comput. Chem., 2001
Does a diol cyclic urea inhibitor of HIV-1 protease bind tighter than its corresponding alcohol form? A study by free energy perturbation and continuum electrostatics calculations.
J. Comput. Aided Mol. Des., 2001
2000
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
J. Comput. Chem., 2000
J. Comput. Chem., 2000
1999
Predicting relative binding affinities of non-peptide HIV protease inhibitors with free energy perturbation calculations.
J. Comput. Aided Mol. Des., 1999
1998
The application of three approximate free energy calculations methods to structure based ligand design: Trypsin and its complex with inhibitors.
J. Comput. Aided Mol. Des., 1998
1997
Free energy calculation methods: A theoretical and empirical comparison of numerical errors and a new method qualitative estimates of free energy changes.
J. Comput. Chem., 1997
Advancing beyond the atom-centered model in additive and nonadditive molecular mechanics.
J. Comput. Chem., 1997
1996
Application of a simple diagonal force field to the simulation of cyclopentane conformational dynamics.
J. Comput. Chem., 1996
Alternative approaches to potential of mean force calculations: Free energy perturbation versus thermodynamic integration. Case study of some representative nonpolar interactions.
J. Comput. Chem., 1996
1995
J. Comput. Chem., 1995
Calculation of Molecular Geometries, Relative Conformational Energies, Dipole Moments, and Molecular Electrostatic Potential Fitted Charges of Small Organic Molecules of Biochemical Interest by Density Function Theory.
J. Comput. Chem., 1995
Multidimensional Free-Energy Calculations Using the Weighted Histogram Analysis Method.
J. Comput. Chem., 1995
A Molecular Mechanical Model That Reproduces the Relative Energies for Chair and Twist-Boat Conformations of 1, 3-Dioxanes.
J. Comput. Chem., 1995
Application of the Multimolecule and Multiconformational RESP Methodology to Biopolymers: Charge Derication for DNA, RNA, and Proteins.
J. Comput. Chem., 1995
1994
Free Energy Peturbation Calculations on Parallel Computers: Demonstrations of Scalable Linear Speedup.
J. Comput. Chem., 1994
J. Comput. Aided Mol. Des., 1994
1993
Conformational and energetic effects of truncating nonbonded interactions in an aqueous protein dynamics simulation.
J. Comput. Chem., 1993
AMBERCUBE MD, parallelization of Amber's molecular dynamics module for distributed-memory hypercube computers.
J. Comput. Chem., 1993
Peptide mimetics as enzyme inhibitors: Use of free energy perturbation calculations to evaluate isosteric replacement for amide bonds in a potent HIV protease inhibitor.
J. Comput. Aided Mol. Des., 1993
1992
J. Comput. Aided Mol. Des., 1992
1989
Future Gener. Comput. Syst., 1989
1987