| 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 | 1057 | 2013 |
| 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 | 958 | 2017 |
| 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 | 283 | 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 | 243 | 2016 |
| 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 | 99* | 2014 |
| Force field development and simulations of intrinsically disordered proteins J Huang, AD MacKerell Jr Current opinion in structural biology 48, 40-48, 2018 | 62 | 2018 |
| Induction of peptide bond dipoles drives cooperative helix formation in the (AAQAA) 3 peptide J Huang, AD MacKerell Jr Biophysical journal 107 (4), 991-997, 2014 | 53 | 2014 |
| 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 Pathog 9 (11), e1003732, 2013 | 52 | 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 | 41 | 2015 |
| 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 | 40 | 2011 |
| 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 | 37 | 2018 |
| Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations J Huang, M Buchowiecki, T Nagy, J Vaníček, M Meuwly Physical Chemistry Chemical Physics 16 (1), 204-211, 2014 | 35 | 2014 |
| 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 | 25 | 2018 |
| Mapping the Drude polarizable force field onto a multipole and induced dipole model J Huang, AC Simmonett, FC Pickard IV, AD MacKerell Jr, BR Brooks The Journal of Chemical Physics 147 (16), 161702, 2017 | 25 | 2017 |
| Enhanced conformational sampling using replica exchange with concurrent solute scaling and Hamiltonian biasing realized in one dimension M Yang, J Huang, AD MacKerell Jr Journal of chemical theory and computation 11 (6), 2855-2867, 2015 | 25 | 2015 |
| Conformational heterogeneity of the HIV envelope glycan shield M Yang, J Huang, R Simon, LX Wang, AD MacKerell Scientific reports 7 (1), 1-15, 2017 | 19 | 2017 |
| Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in … G König, FC Pickard, J Huang, AC Simmonett, F Tofoleanu, J Lee, ... Journal of computer-aided molecular design 30 (11), 989-1006, 2016 | 19 | 2016 |
| Explicit Hydrogen-Bond Potentials and Their Application to NMR Scalar Couplings in Proteins J Huang, M Meuwly Journal of Chemical Theory and Computation 6 (2), 467-476, 2010 | 17 | 2010 |
| A comparison of QM/MM simulations with and without the Drude oscillator model based on hydration free energies of simple solutes G König, FC Pickard, J Huang, W Thiel, AD MacKerell, BR Brooks, ... Molecules 23 (10), 2695, 2018 | 15 | 2018 |
| Hydrogen-Bond and Solvent Dynamics in Transition Metal Complexes: A Combined Simulation and NMR-Investigation J Huang, D Häussinger, U Gellrich, W Seiche, B Breit, M Meuwly The Journal of Physical Chemistry B, 2012 | 15 | 2012 |
Alexander D. MacKerell Jr.Pharmaceutical Sciences, School of Pharmacy, University of MarylandVerified email at rx.umaryland.edu
