| 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 | 16016 | 1995 |
| 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 | 15415 | 1995 |
| 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 | 7767 | 1993 |
| 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 | 1541 | 2002 |
| 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 | 1127 | 1995 |
| 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 | 494 | 2007 |
| 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 | 277 | 1997 |
| Spellmeyer WD Cornell, P Cieplak, CL Bayly, LR Gould, KM Merz, DM Ferguson DC, Fox, T., Caldwell, JW, and Kollman, PA, 5179-5197, 1995 | 255 | 1995 |
| 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 | 187 | 1994 |
| 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 | 167 | 2002 |
| 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 | 134 | 1995 |
| Computer simulation of biomolecular systems PA Kollman, R Dixon, W Cornell, T Fox, C Chipot, A Pohorille Wilkinson, A, 83-96, 1997 | 126 | 1997 |
| 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 | 117 | 2010 |
| 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 | 105 | 2003 |
| 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 | 80 | 2020 |
| Ferguson DM, Spellmeyer DC, Fox T, Caldwell JW, Kollman PA WD Cornell, P Cieplak, CI Bayly, IR Gould, KM Merz Jr J. Am. Chem. Soc 117 (5179), 6, 1995 | 79 | 1995 |
| AMBER 10, Users’ Manual DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... University of California, San Francisco 30, 2008 | 75* | 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 | 69 | 2008 |
| 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 | 63 | 2009 |
| Deep generative molecular design reshapes drug discovery X Zeng, F Wang, Y Luo, S Kang, J Tang, FC Lightstone, EF Fang, ... Cell Reports Medicine 3 (12), 2022 | 62 | 2022 |
