| Urea-Functionalized M4L6 Cage Receptors: Anion-Templated Self-Assembly and Selective Guest Exchange in Aqueous Solutions R Custelcean, PV Bonnesen, NC Duncan, X Zhang, LA Watson, ... Journal of the American Chemical Society 134 (20), 8525-8534, 2012 | 226 | 2012 |
| 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 | 221 | 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 | 158 | 2017 |
| 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 | 99 | 2014 |
| 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 |
| Adverse Drug Reaction Prediction Using Scores Produced by Large-Scale Drug-Protein Target Docking on High-Performance Computing Machines MX LaBute, X Zhang, J Lenderman, BJ Bennion, SE Wong, FC Lightstone PloS one 9 (9), e106298, 2014 | 84 | 2014 |
| Oxytocin-receptor binding: why divalent metals are essential D Liu, AB Seuthe, OT Ehrler, X Zhang, T Wyttenbach, JF Hsu, MT Bowers Journal of the American Chemical Society 127 (7), 2024-2025, 2005 | 83 | 2005 |
| A definitive mechanism for chorismate mutase X Zhang, X Zhang, TC Bruice Biochemistry 44 (31), 10443-10448, 2005 | 80 | 2005 |
| A massively parallel infrastructure for adaptive multiscale simulations: modeling RAS initiation pathway for cancer F Di Natale, H Bhatia, TS Carpenter, C Neale, S Kokkila-Schumacher, ... Proceedings of the International Conference for High Performance Computing …, 2019 | 77 | 2019 |
| Machine learning–driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins HI Ingólfsson, C Neale, TS Carpenter, R Shrestha, CA López, TH Tran, ... Proceedings of the National Academy of Sciences 119 (1), e2113297119, 2022 | 72 | 2022 |
| Binding affinity prediction by pairwise function based on neural network F Zhu, X Zhang, JE Allen, D Jones, FC Lightstone Journal of chemical information and modeling 60 (6), 2766-2772, 2020 | 57 | 2020 |
| Generalizable coordination of large multiscale workflows: challenges and learnings at scale H Bhatia, F Di Natale, JY Moon, X Zhang, JR Chavez, F Aydin, C Stanley, ... Proceedings of the International Conference for High Performance Computing …, 2021 | 33 | 2021 |
| ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field X Zhang, S Sundram, T Oppelstrup, SIL Kokkila-Schumacher, ... The Journal of Chemical Physics 153 (4), 2020 | 30 | 2020 |
| Discovery of small-molecule inhibitors of SARS-CoV-2 proteins using a computational and experimental pipeline EY Lau, OA Negrete, WFD Bennett, BJ Bennion, M Borucki, F Bourguet, ... Frontiers in Molecular Biosciences 8, 678701, 2021 | 24 | 2021 |
| Machine learning-driven multiscale modeling: bridging the scales with a next-generation simulation infrastructure HI Ingólfsson, H Bhatia, F Aydin, T Oppelstrup, CA López, LG Stanton, ... Journal of Chemical Theory and Computation 19 (9), 2658-2675, 2023 | 22 | 2023 |
| Computational alanine scanning with linear scaling semiempirical quantum mechanical methods DJ Diller, C Humblet, X Zhang, LM Westerhoff Proteins: Structure, Function, and Bioinformatics 78 (10), 2329-2337, 2010 | 22 | 2010 |
| Temperature-Dependent Structure of the E·S Complex of Bacillus stearothermophilus Alcohol Dehydrogenase Zhang, TC Bruice Biochemistry 46 (3), 837-843, 2007 | 22 | 2007 |
| Quantum mechanical pairwise decomposition analysis of protein kinase B inhibitors: validating a new tool for guiding drug design X Zhang, AC Gibbs, CH Reynolds, MB Peters, LM Westerhoff Journal of chemical information and modeling 50 (4), 651-661, 2010 | 21 | 2010 |
| Diels− Alder Ribozyme Catalysis: A Computational Approach Zhang, TC Bruice Journal of the American Chemical Society 129 (4), 1001-1007, 2007 | 20 | 2007 |
| The proficiency of a thermophilic chorismate mutase enzyme is solely through an entropic advantage in the enzyme reaction X Zhang, TC Bruice Proceedings of the National Academy of Sciences 102 (51), 18356-18360, 2005 | 18 | 2005 |
