| DOCK 6: Combining techniques to model RNA–small molecule complexes PT Lang, SR Brozell, S Mukherjee, EF Pettersen, EC Meng, V Thomas, ... Rna 15 (6), 1219-1230, 2009 | 834 | 2009 |
| OPLS all-atom model for amines: resolution of the amine hydration problem RC Rizzo, WL Jorgensen Journal of the American chemical society 121 (20), 4827-4836, 1999 | 753 | 1999 |
| DOCK 6: Impact of new features and current docking performance WJ Allen, TE Balius, S Mukherjee, SR Brozell, DT Moustakas, PT Lang, ... Journal of computational chemistry 36 (15), 1132-1156, 2015 | 740 | 2015 |
| Development and validation of a modular, extensible docking program: DOCK 5 DT Moustakas, PT Lang, S Pegg, E Pettersen, ID Kuntz, N Brooijmans, ... Journal of computer-aided molecular design 20, 601-619, 2006 | 554 | 2006 |
| HIV-1 protease flaps spontaneously open and reclose in molecular dynamics simulations V Hornak, A Okur, RC Rizzo, C Simmerling Proceedings of the National Academy of Sciences 103 (4), 915-920, 2006 | 443 | 2006 |
| Estimation of absolute free energies of hydration using continuum methods: accuracy of partial charge models and optimization of nonpolar contributions RC Rizzo, T Aynechi, DA Case, ID Kuntz Journal of Chemical Theory and Computation 2 (1), 128-139, 2006 | 251 | 2006 |
| Docking validation resources: protein family and ligand flexibility experiments S Mukherjee, TE Balius, RC Rizzo Journal of chemical information and modeling 50 (11), 1986-2000, 2010 | 213 | 2010 |
| Evaluation of DOCK 6 as a pose generation and database enrichment tool SR Brozell, S Mukherjee, TE Balius, DR Roe, DA Case, RC Rizzo Journal of computer-aided molecular design 26, 749-773, 2012 | 182 | 2012 |
| Targeting fatty acid binding protein (FABP) anandamide transporters–a novel strategy for development of anti-inflammatory and anti-nociceptive drugs WT Berger, BP Ralph, M Kaczocha, J Sun, TE Balius, RC Rizzo, ... PloS one 7 (12), e50968, 2012 | 161 | 2012 |
| New linear interaction method for binding affinity calculations using a continuum solvent model R Zhou, RA Friesner, A Ghosh, RC Rizzo, WL Jorgensen, RM Levy The Journal of Physical Chemistry B 105 (42), 10388-10397, 2001 | 159 | 2001 |
| Inhibition of fatty acid binding proteins elevates brain anandamide levels and produces analgesia M Kaczocha, MJ Rebecchi, BP Ralph, YHG Teng, WT Berger, W Galbavy, ... PloS one 9 (4), e94200, 2014 | 154 | 2014 |
| Small-molecule anticancer compounds selectively target the hemopexin domain of matrix metalloproteinase-9 A Dufour, NS Sampson, J Li, C Kuscu, RC Rizzo, JL DeLeon, J Zhi, ... Cancer research 71 (14), 4977-4988, 2011 | 149 | 2011 |
| HIV-1 protease flaps spontaneously close to the correct structure in simulations following manual placement of an inhibitor into the open state V Hornak, A Okur, RC Rizzo, C Simmerling Journal of the American Chemical Society 128 (9), 2812-2813, 2006 | 136 | 2006 |
| Estimation of binding affinities for HEPT and nevirapine analogues with HIV-1 reverse transcriptase via Monte Carlo simulations RC Rizzo, J Tirado-Rives, WL Jorgensen Journal of medicinal chemistry 44 (2), 145-154, 2001 | 133 | 2001 |
| Prediction of activity for nonnucleoside inhibitors with HIV-1 reverse transcriptase based on Monte Carlo simulations RC Rizzo, M Udier-Blagović, DP Wang, EK Watkins, MB Kroeger Smith, ... Journal of medicinal chemistry 45 (14), 2970-2987, 2002 | 105 | 2002 |
| Implementation of the Hungarian algorithm to account for ligand symmetry and similarity in structure-based design WJ Allen, RC Rizzo Journal of chemical information and modeling 54 (2), 518-529, 2014 | 102 | 2014 |
| A molecular basis for the selectivity of thiadiazole urea inhibitors with stromelysin-1 and gelatinase-A from generalized born molecular dynamics simulations RC Rizzo, S Toba, ID Kuntz Journal of medicinal chemistry 47 (12), 3065-3074, 2004 | 91 | 2004 |
| Implementation and evaluation of a docking‐rescoring method using molecular footprint comparisons TE Balius, S Mukherjee, RC Rizzo Journal of computational chemistry 32 (10), 2273-2289, 2011 | 85 | 2011 |
| Origins of resistance conferred by the R292K neuraminidase mutation via molecular dynamics and free energy calculations R Chachra, RC Rizzo Journal of Chemical Theory and Computation 4 (9), 1526-1540, 2008 | 82 | 2008 |
| Quantitative prediction of fold resistance for inhibitors of EGFR TE Balius, RC Rizzo Biochemistry 48 (35), 8435-8448, 2009 | 78 | 2009 |
