| Ground state and transition state contributions to the rates of intramolecular and enzymatic reactions TC Bruice, FC Lightstone Accounts of chemical research 32 (2), 127-136, 1999 | 330 | 1999 |
| A method to predict blood-brain barrier permeability of drug-like compounds using molecular dynamics simulations TS Carpenter, DA Kirshner, EY Lau, SE Wong, JP Nilmeier, FC Lightstone Biophysical journal 107 (3), 630-641, 2014 | 303 | 2014 |
| Predicting a Drug’s Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data BJ Bennion, NA Be, MW McNerney, V Lao, EM Carlson, CA Valdez, ... The journal of physical chemistry B 121 (20), 5228-5237, 2017 | 264 | 2017 |
| Computational lipidomics of the neuronal plasma membrane HI Ingólfsson, TS Carpenter, H Bhatia, PT Bremer, SJ Marrink, ... Biophysical journal 113 (10), 2271-2280, 2017 | 261 | 2017 |
| Ground state conformations and entropic and enthalpic factors in the efficiency of intramolecular and enzymatic reactions. 1. Cyclic anhydride formation by substituted … FC Lightstone, TC Bruice Journal of the American Chemical Society 118 (11), 2595-2605, 1996 | 232 | 1996 |
| Improved protein–ligand binding affinity prediction with structure-based deep fusion inference D Jones, H Kim, X Zhang, A Zemla, G Stevenson, WFD Bennett, ... Journal of chemical information and modeling 61 (4), 1583-1592, 2021 | 227 | 2021 |
| A first principles molecular dynamics simulation of the hydrated magnesium ion FC Lightstone, E Schwegler, RQ Hood, F Gygi, G Galli Chemical Physics Letters 343 (5-6), 549-555, 2001 | 212 | 2001 |
| Comprehensive characterization of protein–protein interactions perturbed by disease mutations F Cheng, J Zhao, Y Wang, W Lu, Z Liu, Y Zhou, WR Martin, R Wang, ... Nature genetics 53 (3), 342-353, 2021 | 175 | 2021 |
| A comprehensive docking and MM/GBSA rescoring study of ligand recognition upon binding antithrombin X Zhang, H Perez-Sanchez, F C. Lightstone Current topics in medicinal chemistry 17 (14), 1631-1639, 2017 | 161 | 2017 |
| 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 | 139 | 2022 |
| Simultaneous electrical recording of cardiac electrophysiology and contraction on chip F Qian, C Huang, YD Lin, AN Ivanovskaya, TJ O'Hara, RH Booth, ... Lab on a Chip 17 (10), 1732-1739, 2017 | 126 | 2017 |
| Accounting for water molecules in drug design SE Wong, FC Lightstone Expert opinion on drug discovery 6 (1), 65-74, 2011 | 123 | 2011 |
| Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad … LW Tari, M Trzoss, DC Bensen, X Li, Z Chen, T Lam, J Zhang, ... Bioorganic & medicinal chemistry letters 23 (5), 1529-1536, 2013 | 121 | 2013 |
| Tricyclic GyrB/ParE (TriBE) inhibitors: a new class of broad-spectrum dual-targeting antibacterial agents LW Tari, X Li, M Trzoss, DC Bensen, Z Chen, T Lam, J Zhang, SJ Lee, ... PloS one 8 (12), e84409, 2013 | 110 | 2013 |
| A First Principles Molecular Dynamics Study Of Calcium Ion In Water F Lightstone, E Schwegler, M Allesch, F Gygi, G Galli ChemPhysChem 6 (UCRL-JRNL-209868), 2005 | 108 | 2005 |
| Toward a small molecule, biomimetic carbonic anhydrase model: theoretical and experimental investigations of a panel of zinc (II) aza-macrocyclic catalysts L Koziol, CA Valdez, SE Baker, EY Lau, WC Floyd III, SE Wong, ... Inorganic Chemistry 51 (12), 6803-6812, 2012 | 103 | 2012 |
| Toward fully automated high performance computing drug discovery: a massively parallel virtual screening pipeline for docking and molecular mechanics/generalized Born surface … X Zhang, SE Wong, FC Lightstone Journal of chemical information and modeling 54 (1), 324-337, 2014 | 100 | 2014 |
| The use of one-bead one-compound combinatorial library technology to discover high-affinity αvβ3 integrin and cancer targeting arginine-glycine-aspartic acid ligands with a … W Xiao, Y Wang, EY Lau, J Luo, N Yao, C Shi, L Meza, H Tseng, Y Maeda, ... Molecular cancer therapeutics 9 (10), 2714-2723, 2010 | 100 | 2010 |
| Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines X Zhang, SE Wong, FC Lightstone Journal of computational chemistry 34 (11), 915-927, 2013 | 97 | 2013 |
| Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE), Part II: development of inhibitors with broad spectrum, Gram-negative antibacterial activity M Trzoss, DC Bensen, X Li, Z Chen, T Lam, J Zhang, CJ Creighton, ... Bioorganic & medicinal chemistry letters 23 (5), 1537-1543, 2013 | 90 | 2013 |
