H. Lee Woodcock
H. Lee Woodcock
Professor of Chemistry, University of South Florida
Verified email at - Homepage
Cited by
Cited by
CHARMM: the biomolecular simulation program
BR Brooks, CL Brooks III, AD Mackerell Jr, L Nilsson, RJ Petrella, B Roux, ...
Journal of computational chemistry 30 (10), 1545-1614, 2009
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
Advances in methods and algorithms in a modern quantum chemistry program package
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006
Characterization and engineering of a plastic-degrading aromatic polyesterase
HP Austin, MD Allen, BS Donohoe, NA Rorrer, FL Kearns, RL Silveira, ...
Proceedings of the National Academy of Sciences 115 (19), E4350-E4357, 2018
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
Characterization and engineering of a two-enzyme system for plastics depolymerization
BC Knott, E Erickson, MD Allen, JE Gado, R Graham, FL Kearns, I Pardo, ...
Proceedings of the National Academy of Sciences 117 (41), 25476-25485, 2020
Interfacing Q‐Chem and CHARMM to perform QM/MM reaction path calculations
HL Woodcock III, M Hodošček, ATB Gilbert, PMW Gill, HF Schaefer III, ...
Journal of computational chemistry 28 (9), 1485-1502, 2007
Problematic energy differences between cumulenes and poly-ynes: Does this point to a systematic improvement of density functional theory?
HL Woodcock, HF Schaefer, PR Schreiner
The Journal of Physical Chemistry A 106 (49), 11923-11931, 2002
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
Multiscale free energy simulations: An efficient method for connecting classical MD simulations to QM or QM/MM free energies using non-Boltzmann Bennett reweighting schemes
G König, PS Hudson, S Boresch, HL Woodcock
Journal of chemical theory and computation 10 (4), 1406-1419, 2014
EDTA functionalized silica for removal of Cu (II), Zn (II) and Ni (II) from aqueous solution
R Kumar, MA Barakat, YA Daza, HL Woodcock, JN Kuhn
Journal of colloid and interface science 408, 200-205, 2013
Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate …
H Lee Woodcock, M Hodošček, P Sherwood, YS Lee, HF Schaefer Iii, ...
Theoretical chemistry accounts 109, 140-148, 2003
Remediation of Cu (II), Ni (II), and Cr (III) ions from simulated wastewater by dendrimer/titania composites
MA Barakat, MH Ramadan, MA Alghamdi, SS Algarny, HL Woodcock, ...
Journal of environmental management 117, 50-57, 2013
Catalytic asymmetric aza-Darzens reaction with a vaulted biphenanthrol magnesium phosphate salt
SE Larson, G Li, GB Rowland, D Junge, R Huang, HL Woodcock, ...
Organic letters 13 (9), 2188-2191, 2011
Artificial reaction coordinate “tunneling” in free‐energy calculations: The catalytic reaction of RNase H
E Rosta, HL Woodcock, BR Brooks, G Hummer
Journal of computational chemistry 30 (11), 1634-1641, 2009
Exploring SCC-DFTB paths for mapping QM/MM reaction mechanisms
HL Woodcock, M Hodošček, BR Brooks
The Journal of Physical Chemistry A 111 (26), 5720-5728, 2007
Characterization of tunable radical metal–carbenes: key intermediates in catalytic cyclopropanation
JL Belof, CR Cioce, X Xu, XP Zhang, B Space, HL Woodcock
Organometallics 30 (10), 2739-2746, 2011
Ligand-induced proton transfer and low-barrier hydrogen bond revealed by X-ray crystallography
DA Nichols, JC Hargis, R Sanishvili, P Jaishankar, K Defrees, EW Smith, ...
Journal of the American Chemical Society 137 (25), 8086-8095, 2015
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
Carbene stabilization by aryl substituents. Is bigger better?
HL Woodcock, D Moran, BR Brooks, PR Schleyer, HF Schaefer
Journal of the American Chemical Society 129 (12), 3763-3770, 2007
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