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Wendy D Cornell
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A second generation force field for the simulation of proteins, nucleic acids, and organic molecules
WD Cornell, P Cieplak, CI Bayly, IR Gould, KM Merz, DM Ferguson, ...
Journal of the American Chemical Society 117 (19), 5179-5197, 1995
152151995
A second generation force field for the simulation of proteins, nucleic acids, and organic molecules
WD Cornell, P Cieplak, CI Bayly, IR Gould, KM Merz, DM Ferguson, ...
Journal of the American Chemical Society 117 (19), 5179-5197, 1995
148121995
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
CI Bayly, P Cieplak, W Cornell, PA Kollman
The Journal of Physical Chemistry 97 (40), 10269-10280, 1993
68551993
Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation
WD Cornell, P Cieplak, CI Bayly, PA Kollman
Journal of the American Chemical Society 115 (21), 9620-9631, 2002
14322002
Application of the multimolecule and multiconformational RESP methodology to biopolymers: Charge derivation for DNA, RNA, and proteins
P Cieplak, WD Cornell, C Bayly, PA Kollman
Journal of Computational Chemistry 16 (11), 1357-1377, 1995
10551995
Comparison of topological, shape, and docking methods in virtual screening
GB McGaughey, RP Sheridan, CI Bayly, JC Culberson, C Kreatsoulas, ...
Journal of chemical information and modeling 47 (4), 1504-1519, 2007
4642007
The development/application of a ‘minimalist’ organic/biochemical molecular mechanic force field using a combination of ab initio calculations and experimental data
P Kollman, R Dixon, W Cornell, T Fox, C Chipot, A Pohorille
Computer simulation of biomolecular systems, 83-96, 1997
2681997
DC Spellmeyer, T. Fox, JW Caldwell and PA Kollman
WD Cornell, P Cieplak, CI Bayly, IR Gould, KM Merz, DM Ferguson
J. Am. Chem. Soc 118, 2309, 1996
2251996
A quantum mechanical investigation of the conformational energetics of the alanine and glycine dipeptides in the gas phase and in aqueous solution
IR Gould, WD Cornell, IH Hillier
Journal of the American Chemical Society 116 (20), 9250-9256, 1994
1871994
Inhibitors of human histone deacetylase: synthesis and enzyme and cellular activity of straight chain hydroxamates
SW Remiszewski, LC Sambucetti, P Atadja, KW Bair, WD Cornell, ...
Journal of medicinal chemistry 45 (4), 753-757, 2002
1622002
Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of …
A St.‐Amant, WD Cornell, PA Kollman, TA Halgren
Journal of computational chemistry 16 (12), 1483-1506, 1995
1281995
Computer simulation of biomolecular systems
PA Kollman, R Dixon, W Cornell, T Fox, C Chipot, A Pohorille
Wilkinson, A, 83-96, 1997
1211997
Glucocorticoid receptor antagonism by cyproterone acetate and RU486
C Honer, K Nam, C Fink, P Marshall, G Ksander, RE Chatelain, W Cornell, ...
Molecular pharmacology 63 (5), 1012-1020, 2003
992003
Drug-like density: a method of quantifying the “bindability” of a protein target based on a very large set of pockets and drug-like ligands from the Protein Data Bank
RP Sheridan, VN Maiorov, MK Holloway, WD Cornell, YD Gao
Journal of chemical information and modeling 50 (11), 2029-2040, 2010
952010
KM, DM Ferguson, DC Spellmeyer, T. Fox, JW Caldwell, and PA Kollman
WD Cornell, P Cieplak, CI Bayly, IR Gould, J Merz
J. Am. Chem. Soc 117, 5179-5197, 1995
851995
Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results
RP Sheridan, GB McGaughey, WD Cornell
Journal of computer-aided molecular design 22 (3), 257-265, 2008
632008
Discovery of potent, selective, and orally active carboxylic acid based inhibitors of matrix metalloproteinase-13
LG Monovich, RA Tommasi, RA Fujimoto, V Blancuzzi, K Clark, ...
Journal of medicinal chemistry 52 (11), 3523-3538, 2009
582009
Combining docking pose rank and structure with deep learning improves protein–ligand binding mode prediction over a baseline docking approach
JA Morrone, JK Weber, T Huynh, H Luo, WD Cornell
Journal of chemical information and modeling 60 (9), 4170-4179, 2020
572020
AMBER 10, Users’ Manual
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
University of California, San Francisco 30, 2008
56*2008
QSAR models for predicting the similarity in binding profiles for pairs of protein kinases and the variation of models between experimental data sets
RP Sheridan, K Nam, VN Maiorov, DR McMasters, WD Cornell
Journal of chemical information and modeling 49 (8), 1974-1985, 2009
382009
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