| CHARMMing: a new, flexible web portal for CHARMM BT Miller, RP Singh, JB Klauda, M Hodoscek, BR Brooks, HL Woodcock Iii Journal of chemical information and modeling 48 (9), 1920-1929, 2008 | 150 | 2008 |
| Constant pH molecular dynamics in explicit solvent with enveloping distribution sampling and Hamiltonian exchange J Lee, BT Miller, A Damjanovic, BR Brooks Journal of chemical theory and computation 10 (7), 2738-2750, 2014 | 81 | 2014 |
| ProBiS-CHARMMing: web interface for prediction and optimization of ligands in protein binding sites J Konc, BT Miller, T Štular, S Lesnik, HL Woodcock, BR Brooks, ... Journal of chemical information and modeling 55 (11), 2308-2314, 2015 | 71 | 2015 |
| A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation F Liu, Z Gan, Y Shao, CP Hsu, A Dreuw, M Head-Gordon, BT Miller, ... Molecular Physics 108 (19-20), 2791-2800, 2010 | 65 | 2010 |
| MSCALE: A general utility for multiscale modeling HL Woodcock, BT Miller, M Hodoscek, A Okur, JD Larkin, JW Ponder, ... Journal of chemical theory and computation 7 (4), 1208-1219, 2011 | 51 | 2011 |
| Computation of hydration free energies using the multiple environment single system quantum mechanical/molecular mechanical method G König, Y Mei, FC Pickard IV, AC Simmonett, BT Miller, JM Herbert, ... Journal of chemical theory and computation 12 (1), 332-344, 2016 | 48 | 2016 |
| Computational scheme for pH‐dependent binding free energy calculation with explicit solvent J Lee, BT Miller, BR Brooks Protein Science 25 (1), 231-243, 2016 | 41 | 2016 |
| Efficient calculation of QM/MM frequencies with the mobile block Hessian A Ghysels, HL Woodcock III, JD Larkin, BT Miller, Y Shao, J Kong, ... Journal of Chemical Theory and Computation 7 (2), 496-514, 2011 | 41 | 2011 |
| Hydrophobic hydration and the anomalous partial molar volumes in ethanol-water mixtures ML Tan, BT Miller, J Te, JR Cendagorta, BR Brooks, T Ichiye The Journal of Chemical Physics 142 (6), 2015 | 38 | 2015 |
| Enhancing constant-pH simulation in explicit solvent with a two-dimensional replica exchange method J Lee, BT Miller, A Damjanovic, BR Brooks Journal of chemical theory and computation 11 (6), 2560-2574, 2015 | 35 | 2015 |
| Reservoir pH replica exchange A Damjanovic, BT Miller, A Okur, BR Brooks The Journal of Chemical Physics 149 (7), 2018 | 28 | 2018 |
| Generating reservoir conformations for replica exchange through the use of the conformational space annealing method A Okur, BT Miller, K Joo, J Lee, BR Brooks Journal of chemical theory and computation 9 (2), 1115-1124, 2013 | 21 | 2013 |
| Open science grid study of the coupling between conformation and water content in the interior of a protein A Damjanovic, BT Miller, TJ Wenaus, P Maksimovic, B García-Moreno E, ... Journal of chemical information and modeling 48 (10), 2021-2029, 2008 | 21 | 2008 |
| Web-based computational chemistry education with CHARMMing I: Lessons and tutorial BT Miller, RP Singh, V Schalk, Y Pevzner, J Sun, CS Miller, S Boresch, ... PLoS computational biology 10 (7), e1003719, 2014 | 20 | 2014 |
| Langevin network model of myosin BT Miller, W Zheng, RM Venable, RW Pastor, BR Brooks The Journal of Physical Chemistry B 112 (19), 6274-6281, 2008 | 20 | 2008 |
| Enhanced sampling in free energy calculations: combining SGLD with the Bennett’s acceptance ratio and enveloping distribution sampling methods G König, BT Miller, S Boresch, X Wu, BR Brooks Journal of chemical theory and computation 8 (10), 3650-3662, 2012 | 19 | 2012 |
| Comparing normal modes across different models and scales: Hessian reduction versus coarse‐graining A Ghysels, BT Miller, FC Pickard IV, BR Brooks Journal of Computational Chemistry 33 (28), 2250-2275, 2012 | 16 | 2012 |
| Web-based computational chemistry education with CHARMMing III: Reduction potentials of electron transfer proteins BS Perrin Jr, BT Miller, V Schalk, HL Woodcock, BR Brooks, T Ichiye PLoS Computational Biology 10 (7), e1003739, 2014 | 12 | 2014 |
| Web-based computational chemistry education with CHARMMing II: Coarse-grained protein folding FC Pickard IV, BT Miller, V Schalk, MG Lerner, HL Woodcock III, ... PLoS Computational Biology 10 (7), e1003738, 2014 | 9 | 2014 |
| Development and implementation of (Q) SAR modeling within the CHARMMing web‐user interface IE Weidlich, Y Pevzner, BT Miller, IV Filippov, HL Woodcock, BR Brooks Journal of computational chemistry 36 (1), 62-67, 2015 | 8 | 2015 |
H. Lee WoodcockProfessor of Chemistry, University of South FloridaVerified email at usf.edu
