| 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 | 4875 | 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 | 3342 | 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 | 587 | 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 | 470 | 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 | 426 | 2013 |
| Force field development and simulations of intrinsically disordered proteins J Huang, AD MacKerell Jr Current opinion in structural biology 48, 40-48, 2018 | 166 | 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 | 163* | 2014 |
| 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 | 104 | 2018 |
| 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 | 87 | 2014 |
| 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 | 84 | 2021 |
| 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 | 75 | 2017 |
| 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 | 72 | 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 | 72 | 2013 |
| 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 | 63 | 2015 |
| 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 | 60 | 2017 |
| 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 | 58 | 2020 |
| Comparison of additive and polarizable models with explicit treatment of long-range Lennard-Jones interactions using alkane simulations AN Leonard, AC Simmonett, FC Pickard IV, J Huang, RM Venable, ... Journal of chemical theory and computation 14 (2), 948-958, 2018 | 56 | 2018 |
| 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 | 54 | 2023 |
| Ligand Self-Assembling through Complementary Hydrogen-Bonding in the Coordination Sphere of a Transition Metal Center: The 6-Diphenylphosphanylpyridin-2 (1 H)-one System U Gellrich, J Huang, W Seiche, M Keller, M Meuwly, B Breit Journal of the American Chemical Society, 2011 | 52 | 2011 |
| Scan and unlock: a programmable DNA molecular automaton for cell‐selective activation of ligand‐based signaling J Zhang, Z Qiu, J Fan, F He, W Kang, S Yang, HH Wang, J Huang, Z Nie Angewandte Chemie 133 (12), 6807-6817, 2021 | 50 | 2021 |
Alexander MacKerellGrollman Glick Professor of Pharmaceutical Sciences, University of Maryland, BaltimoreVerified email at rx.umaryland.edu
