| 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 | 9315 | 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 | 3240 | 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 | 3075 | 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 | 1014 | 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 | 909 | 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 | 446 | 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 | 227 | 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 | 198 | 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 | 155 | 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 | 139 | 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 | 128 | 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 | 122 | 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 | 105 | 2013 |
| 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 | 105 | 2009 |
| 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 | 104 | 2011 |
| 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 | 88 | 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 | 87 | 2015 |
| 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 | 87 | 2007 |
| 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 | 78 | 2015 |
| Use of nonequilibrium work methods to compute free energy differences between molecular mechanical and quantum mechanical representations of molecular systems PS Hudson, HL Woodcock, S Boresch The Journal of Physical Chemistry Letters 6 (23), 4850-4856, 2015 | 75 | 2015 |
Bernard R. BrooksNIH NHLBIZweryfikowany adres z nih.gov
