| CHARMM36m: an improved force field for folded and intrinsically disordered proteins J Huang, S Rauscher, G Nawrocki, T Ran, M Feig, BL De Groot, ... Nature methods 14 (1), 71-73, 2017 | 6921 | 2017 |
| CHARMM36 all‐atom additive protein force field: Validation based on comparison to NMR data J Huang, AD MacKerell Jr Journal of computational chemistry 34 (25), 2135-2145, 2013 | 4424 | 2013 |
| An empirical polarizable force field based on the classical drude oscillator model: development history and recent applications JA Lemkul, J Huang, B Roux, AD MacKerell Jr Chemical reviews 116 (9), 4983-5013, 2016 | 696 | 2016 |
| AXL is a candidate receptor for SARS-CoV-2 that promotes infection of pulmonary and bronchial epithelial cells S Wang, Z Qiu, Y Hou, X Deng, W Xu, T Zheng, P Wu, S Xie, W Bian, ... Cell research, 1-15, 2021 | 556 | 2021 |
| Polarizable force field for peptides and proteins based on the classical drude oscillator PEM Lopes, J Huang, J Shim, Y Luo, H Li, B Roux, AD MacKerell Jr Journal of chemical theory and computation 9 (12), 5430-5449, 2013 | 455 | 2013 |
| OpenMM 8: molecular dynamics simulation with machine learning potentials P Eastman, R Galvelis, RP Peláez, CRA Abreu, SE Farr, E Gallicchio, ... The Journal of Physical Chemistry B 128 (1), 109-116, 2023 | 383 | 2023 |
| Force field development and simulations of intrinsically disordered proteins J Huang, AD MacKerell Jr Current opinion in structural biology 48, 40-48, 2018 | 197 | 2018 |
| Recent advances in polarizable force fields for macromolecules: microsecond simulations of proteins using the classical Drude oscillator model J Huang, PEM Lopes, B Roux, AD MacKerell Jr The journal of physical chemistry letters 5 (18), 3144-3150, 2014 | 177* | 2014 |
| CHARMM36: An improved force field for folded and intrinsically disordered proteins J Huang, S Rauscher, G Nawrocki, T Ran, M Feig, BL de Groot, ... Biophysical Journal 112 (3), 175a-176a, 2017 | 125 | 2017 |
| Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks J Huang, JA Lemkul, PK Eastman, AD MacKerell Jr Journal of computational chemistry 39 (21), 1682-1689, 2018 | 118 | 2018 |
| Machine-learning-assisted free energy simulation of solution-phase and enzyme reactions X Pan, J Yang, R Van, E Epifanovsky, J Ho, J Huang, J Pu, Y Mei, K Nam, ... Journal of chemical theory and computation 17 (9), 5745-5758, 2021 | 109 | 2021 |
| Induction of peptide bond dipoles drives cooperative helix formation in the (AAQAA) 3 peptide J Huang, AD MacKerell Biophysical journal 107 (4), 991-997, 2014 | 96 | 2014 |
| Development of highly potent noncovalent inhibitors of SARS-CoV-2 3CLpro N Hou, L Shuai, L Zhang, X Xie, K Tang, Y Zhu, Y Yu, W Zhang, Q Tan, ... ACS central science 9 (2), 217-227, 2023 | 95 | 2023 |
| Further optimization and validation of the classical Drude polarizable protein force field FY Lin, J Huang, P Pandey, C Rupakheti, J Li, B Roux, AD MacKerell Jr Journal of chemical theory and computation 16 (5), 3221-3239, 2020 | 95 | 2020 |
| CHARMM at 45: Enhancements in accessibility, functionality, and speed W Hwang, SL Austin, A Blondel, ED Boittier, S Boresch, M Buck, ... The Journal of Physical Chemistry B 128 (41), 9976-10042, 2024 | 76 | 2024 |
| TFPI is a colonic crypt receptor for TcdB from hypervirulent clade 2 C. difficile J Luo, Q Yang, X Zhang, Y Zhang, L Wan, X Zhan, Y Zhou, L He, D Li, ... Cell 185 (6), 980-994. e15, 2022 | 76 | 2022 |
| Structural insights into the gating mechanism of human SLC26A9 mediated by its C-terminal sequence X Chi, X Jin, Y Chen, X Lu, X Tu, X Li, Y Zhang, J Lei, J Huang, Z Huang, ... Cell discovery 6 (1), 55, 2020 | 76 | 2020 |
| Turning defense into offense: defensin mimetics as novel antibiotics targeting lipid II KM Varney, AMJJ Bonvin, M Pazgier, J Malin, W Yu, E Ateh, T Oashi, ... PLoS pathogens 9 (11), e1003732, 2013 | 73 | 2013 |
| Mapping the Drude polarizable force field onto a multipole and induced dipole model J Huang, AC Simmonett, FC Pickard, AD MacKerell, BR Brooks The Journal of chemical physics 147 (16), 2017 | 72 | 2017 |
| Infrared and near-infrared spectroscopy of acetylacetone and hexafluoroacetylacetone DL Howard, HG Kjaergaard, J Huang, M Meuwly The Journal of Physical Chemistry A 119 (29), 7980-7990, 2015 | 70 | 2015 |
Alexander MacKerellGrollman Glick Professor of Pharmaceutical Sciences, University of Maryland, BaltimoreVerified email at rx.umaryland.edu
