| Charge model 5: An extension of Hirshfeld population analysis for the accurate description of molecular interactions in gaseous and condensed phases AV Marenich, SV Jerome, CJ Cramer, DG Truhlar Journal of chemical theory and computation 8 (2), 527-541, 2012 | 774 | 2012 |
| Efficient exploration of chemical space with docking and deep learning Y Yang, K Yao, MP Repasky, K Leswing, R Abel, BK Shoichet, SV Jerome Journal of Chemical Theory and Computation 17 (11), 7106-7119, 2021 | 110 | 2021 |
| WScore: a flexible and accurate treatment of explicit water molecules in ligand–receptor docking RB Murphy, MP Repasky, JR Greenwood, I Tubert-Brohman, S Jerome, ... Journal of medicinal chemistry 59 (9), 4364-4384, 2016 | 95 | 2016 |
| Strained cyclophane macrocycles: Impact of progressive ring size reduction on synthesis and structure AR Bogdan, SV Jerome, KN Houk, K James Journal of the American Chemical Society 134 (4), 2127-2138, 2012 | 84 | 2012 |
| Reliable and accurate solution to the induced fit docking problem for protein–ligand binding EB Miller, RB Murphy, D Sindhikara, KW Borrelli, MJ Grisewood, F Ranalli, ... Journal of Chemical Theory and Computation 17 (4), 2630-2639, 2021 | 80 | 2021 |
| Evaluation of the performance of the B3LYP, PBE0, and M06 DFT functionals, and DBLOC-corrected versions, in the calculation of redox potentials and spin splittings for … D Coskun, SV Jerome, RA Friesner Journal of chemical theory and computation 12 (3), 1121-1128, 2016 | 78 | 2016 |
| Benchmarking refined and unrefined AlphaFold2 structures for hit discovery Y Zhang, M Vass, D Shi, E Abualrous, JM Chambers, N Chopra, C Higgs, ... Journal of Chemical Information and Modeling 63 (6), 1656-1667, 2023 | 46 | 2023 |
| Why a Proximity-Induced Diels–Alder Reaction Is So Fast EH Krenske, EW Perry, SV Jerome, TJ Maimone, PS Baran, KN Houk Organic letters 14 (12), 3016-3019, 2012 | 34 | 2012 |
| Enhancing hit discovery in virtual screening through absolute protein–ligand binding free-energy calculations W Chen, D Cui, SV Jerome, M Michino, EB Lenselink, DJ Huggins, ... Journal of Chemical Information and Modeling 63 (10), 3171-3185, 2023 | 29 | 2023 |
| Accurate pKa Prediction in First-Row Hexaaqua Transition Metal Complexes Using the B3LYP-DBLOC Method SV Jerome, TF Hughes, RA Friesner The Journal of Physical Chemistry B 118 (28), 8008-8016, 2014 | 24 | 2014 |
| Impact of different automated binding pose generation approaches on relative binding free energy simulations D Cappel, S Jerome, G Hessler, H Matter Journal of Chemical Information and Modeling 60 (3), 1432-1444, 2020 | 21 | 2020 |
| Epik: pKa and Protonation State Prediction through Machine Learning RC Johnston, K Yao, Z Kaplan, M Chelliah, K Leswing, S Seekins, ... Journal of chemical theory and computation 19 (8), 2380-2388, 2023 | 20 | 2023 |
| Localized orbital corrections for density functional calculations on transition metal containing systems RA Friesner, SV Jerome Coordination Chemistry Reviews 344, 205-213, 2017 | 11 | 2017 |
| Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450 SV Jerome, TF Hughes, RA Friesner Protein Science 25 (1), 277-285, 2016 | 10 | 2016 |
| Enhancing hit discovery in virtual screening through accurate calculation of absolute protein-ligand binding free energies W Chen, D Cui, SV Jerome, M Michino, EB Lenselink, D Huggins, ... | 8 | 2022 |
| Cramer CJ and Truhlar DG AV Marenich, SV Jerome J. Phys. Chem. B 2009, 113, 2009 | 8 | 2009 |
| Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors M Michino, A Beautrait, NA Boyles, A Nadupalli, A Dementiev, S Sun, ... ACS Bio & Med Chem Au 3 (6), 507-515, 2023 | | 2023 |
| Many possible roles of deep learning in drug discovery: Separating truth from hype R Abel, K Leswing, K Marshall, J Staker, C McQuaw, S Jerome, S Mondal, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Improving reliability of ensemble docking through automated ensemble selection and protein reorganization energy estimation O Pierce, S Jerome, M Repasky ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
| Robust ensemble docking with WScore S Jerome, R Murphy, M Repasky, R Friesner ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
