| Blind prediction of solvation free energies from the SAMPL4 challenge DL Mobley, KL Wymer, NM Lim, JP Guthrie Journal of computer-aided molecular design 28 (3), 135-150, 2014 | 172 | 2014 |
| Escaping atom types in force fields using direct chemical perception DL Mobley, CC Bannan, A Rizzi, CI Bayly, JD Chodera, VT Lim, NM Lim, ... Journal of chemical theory and computation 14 (11), 6076-6092, 2018 | 156 | 2018 |
| Lead optimization mapper: automating free energy calculations for lead optimization S Liu, Y Wu, T Lin, R Abel, JP Redmann, CM Summa, VR Jaber, NM Lim, ... Journal of computer-aided molecular design 27 (9), 755-770, 2013 | 131 | 2013 |
| Sensitivity in binding free energies due to protein reorganization NM Lim, L Wang, R Abel, DL Mobley Journal of chemical theory and computation 12 (9), 4620-4631, 2016 | 77 | 2016 |
| Binding modes of ligands using enhanced sampling (BLUES): rapid decorrelation of ligand binding modes via nonequilibrium candidate Monte Carlo SC Gill, NM Lim, PB Grinaway, AS Rustenburg, J Fass, GA Ross, ... The Journal of Physical Chemistry B 122 (21), 5579-5598, 2018 | 74 | 2018 |
| Blind prediction of HIV integrase binding from the SAMPL4 challenge DL Mobley, S Liu, NM Lim, KL Wymer, AL Perryman, S Forli, N Deng, J Su, ... Journal of computer-aided molecular design 28 (4), 327-345, 2014 | 68 | 2014 |
| An optimized chemical-genetic method for cell-specific metabolic labeling of RNA S Nainar, BJ Cuthbert, NM Lim, WE England, K Ke, K Sophal, R Quechol, ... Nature methods 17 (3), 311-318, 2020 | 43 | 2020 |
| Open Force Field Consortium: Escaping atom types using direct chemical perception with SMIRNOFF v0. 1 DL Mobley, CC Bannan, A Rizzi, CI Bayly, JD Chodera, VT Lim, NM Lim, ... BioRxiv, 286542, 2018 | 39 | 2018 |
| Enhancing side chain rotamer sampling using nonequilibrium candidate Monte Carlo KH Burley, SC Gill, NM Lim, DL Mobley Journal of chemical theory and computation 15 (3), 1848-1862, 2019 | 27 | 2019 |
| Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo TD Bergazin, IY Ben-Shalom, NM Lim, SC Gill, MK Gilson, DL Mobley Journal of computer-aided molecular design 35 (2), 167-177, 2021 | 26 | 2021 |
| Structure-based design of bacterial nitric oxide synthase inhibitors JK Holden, S Kang, SA Hollingsworth, H Li, N Lim, S Chen, H Huang, ... Journal of Medicinal Chemistry 58 (2), 994-1004, 2015 | 24 | 2015 |
| Binding modes and metabolism of caffeine Z Jandova, SC Gill, NM Lim, DL Mobley, C Oostenbrink Chemical research in toxicology 32 (7), 1374-1383, 2019 | 22 | 2019 |
| Sampling conformational changes of bound ligands using nonequilibrium candidate monte carlo and molecular dynamics S Sasmal, SC Gill, NM Lim, DL Mobley Journal of chemical theory and computation 16 (3), 1854-1865, 2020 | 21 | 2020 |
| Refining protein penetration into the lipid bilayer using fluorescence quenching and molecular dynamics simulations: the case of diphtheria toxin translocation domain A Kyrychenko, NM Lim, V Vasquez-Montes, MV Rodnin, JA Freites, ... The Journal of membrane biology 251 (3), 379-391, 2018 | 19 | 2018 |
| Identification of redox partners and development of a novel chimeric bacterial nitric oxide synthase for structure activity analyses JK Holden, N Lim, TL Poulos Journal of Biological Chemistry 289 (42), 29437-29445, 2014 | 19 | 2014 |
| Fragment pose prediction using non-equilibrium candidate Monte Carlo and molecular dynamics simulations NM Lim, M Osato, GL Warren, DL Mobley Journal of chemical theory and computation 16 (4), 2778-2794, 2020 | 12 | 2020 |
| Insights on small molecule binding to the Hv1 proton channel from free energy calculations with molecular dynamics simulations VT Lim, AD Geragotelis, NM Lim, JA Freites, F Tombola, DL Mobley, ... Scientific reports 10 (1), 1-13, 2020 | 9 | 2020 |
| Characterization of JNJ-2482272 [4-(4-Methyl-2-(4-(Trifluoromethyl) Phenyl) Thiazole-5-yl) Pyrimidine-2-Amine] As a Strong Aryl Hydrocarbon Receptor Activator in Rat and Human KJ Coe, M Feinstein, JW Higgins, P Leung, BP Scott, J Skaptason, Y Tam, ... Drug Metabolism and Disposition 50 (8), 1064-1076, 2022 | 3 | 2022 |
| Computational Insights on Small Molecule Binding to the Hv1 Proton Channel VT Lim, NM Lim, AD Geragotelis, JA Freites, F Tombola, DL Mobley, ... Biophysical Journal 116 (3), 432a, 2019 | | 2019 |
| Molecular simulations and binding free energy calculations for drug discovery N Lim UC Irvine, 2019 | | 2019 |
