| A Communication-Efficient Multi-Chip Design for Range-Limited Molecular Dynamics C Wu, T Geng, C Yang, V Sachdeva, W Sherman, M Herbordt 2020 IEEE High Performance extreme Computing Conference (HPEC), 1-8, 2020 | 12 | 2020 |
| A computational approach to enzyme design: Predicting ω-aminotransferase catalytic activity using docking and MM-GBSA scoring S Sirin, R Kumar, C Martinez, MJ Karmilowicz, P Ghosh, YA Abramov, ... Journal of chemical information and modeling 54 (8), 2334-2346, 2014 | 100 | 2014 |
| A Different Kind of Restraint Suitable for Molecular Dynamics Simulations I Kolossváry, W Sherman biorxiv, 2022.08. 27.505552, 2022 | 1 | 2022 |
| A water-bridged cysteine-cysteine redox regulation mechanism in bacterial protein tyrosine phosphatases JB Bertoldo, T Rodrigues, L Dunsmore, FA Aprile, MC Marques, ... Chem 3 (4), 665-677, 2017 | 20 | 2017 |
| Accounting for the central role of interfacial water in protein–ligand binding free energy calculations IY Ben-Shalom, Z Lin, BK Radak, C Lin, W Sherman, MK Gilson Journal of chemical theory and computation 16 (12), 7883-7894, 2020 | 29 | 2020 |
| Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field L Wang, Y Wu, Y Deng, B Kim, L Pierce, G Krilov, D Lupyan, S Robinson, ... Journal of the American Chemical Society 137 (7), 2695-2703, 2015 | 1162 | 2015 |
| Accurate binding free energy predictions in fragment optimization TB Steinbrecher, M Dahlgren, D Cappel, T Lin, L Wang, G Krilov, R Abel, ... Journal of chemical information and modeling 55 (11), 2411-2420, 2015 | 133 | 2015 |
| Affinity enhancement of an in vivo matured therapeutic antibody using structure‐based computational design LA Clark, PA Boriack‐Sjodin, J Eldredge, C Fitch, B Friedman, KJM Hanf, ... Protein science 15 (5), 949-960, 2006 | 219 | 2006 |
| Alchemical binding free energy calculations in AMBER20: Advances and best practices for drug discovery TS Lee, BK Allen, TJ Giese, Z Guo, P Li, C Lin, TD McGee Jr, ... Journal of Chemical Information and Modeling 60 (11), 5595-5623, 2020 | 241 | 2020 |
| Allosteric inhibition of the NS2B-NS3 protease from dengue virus M Yildiz, S Ghosh, JA Bell, W Sherman, JA Hardy ACS chemical biology 8 (12), 2744-2752, 2013 | 137 | 2013 |
| Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods J Duan, SL Dixon, JF Lowrie, W Sherman Journal of Molecular Graphics and Modelling 29 (2), 157-170, 2010 | 475 | 2010 |
| Applying physics-based scoring to calculate free energies of binding for single amino acid mutations in protein-protein complexes H Beard, A Cholleti, D Pearlman, W Sherman, KA Loving PloS one 8 (12), e82849, 2013 | 237 | 2013 |
| Ask the experts: focus on computational chemistry J Bajorath, ML Barreca, A Bender, R Bryce, M Hutter, C Laggner, ... Future 3 (8), 909-921, 2011 | 2 | 2011 |
| Atomic-resolution prediction of degrader-mediated ternary complex structures by combining molecular simulations with hydrogen deuterium exchange T Dixon, D MacPherson, B Mostofian, T Dauzhenka, S Lotz, D McGee, ... Biorxiv, 2021.09. 26.461830, 2021 | 12 | 2021 |
| Automated protocol for large-scale modeling of gene expression data ML Hall, D Calkins, W Sherman Journal of Chemical Information and Modeling 56 (11), 2216-2224, 2016 | 7 | 2016 |
| AutoQSAR: an automated machine learning tool for best-practice quantitative structure–activity relationship modeling SL Dixon, J Duan, E Smith, CD Von Bargen, W Sherman, MP Repasky Future medicinal chemistry 8 (15), 1825-1839, 2016 | 150 | 2016 |
| Boosting virtual screening enrichments with data fusion: coalescing hits from two-dimensional fingerprints, shape, and docking GM Sastry, VSS Inakollu, W Sherman Journal of chemical information and modeling 53 (7), 1531-1542, 2013 | 102 | 2013 |
| Calculating water thermodynamics in the binding site of proteins–applications of WaterMap to drug discovery D Cappel, W Sherman, T Beuming Current Topics in Medicinal Chemistry 17 (23), 2586-2598, 2017 | 70 | 2017 |
| Chemical basis for the recognition of trimethyllysine by epigenetic reader proteins JJAG Kamps, J Huang, J Poater, C Xu, BJGE Pieters, A Dong, J Min, ... Nature Communications 6 (1), 8911, 2015 | 90 | 2015 |
| Close intramolecular sulfur–oxygen contacts: modified force field parameters for improved conformation generation D Lupyan, YA Abramov, W Sherman Journal of computer-aided molecular design 26, 1195-1205, 2012 | 24 | 2012 |
Thijs BeumingLatham Biopharm Group在 lathambiopharm.com 的电子邮件经过验证
