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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
161431995
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
154741995
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
77031993
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
15372002
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
11241995
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
4852007
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: Theoretical and experimental …, 1997
2791997
Proteinlerin, nükleik asitlerin ve organik moleküllerin simülasyonu için ikinci nesil kuvvet alanı
WD Cornell, P Cieplak, CI Bayly, IR Gould, KM Merz, DM Ferguson, ...
Amerikan Kimya Derneği Dergisi 19, 5179-5197, 1995
2541995
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
1851994
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
1672002
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
1331995
Computer simulation of biomolecular systems
PA Kollman, R Dixon, W Cornell, T Fox, C Chipot, A Pohorille
Wilkinson, A, 83-96, 1997
1261997
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
1132010
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
1022003
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
792020
AMBER 10, Users’ Manual
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
University of California, San Francisco 30, 2008
73*2008
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, 257-265, 2008
682008
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
632009
Deep generative molecular design reshapes drug discovery
X Zeng, F Wang, Y Luo, S Kang, J Tang, FC Lightstone, EF Fang, ...
Cell Reports Medicine, 2022
512022
The effects of basis set and blocking groups on the conformational energies of glycyl and alanyl dipeptides A Hartree-Fock and MP2 study
WD Cornell, IR Gould, PA Kollman
Journal of Molecular Structure: THEOCHEM 392, 101-109, 1997
451997
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