| Discovery of a potent, selective, and efficacious class of reversible α-ketoheterocycle inhibitors of fatty acid amide hydrolase effective as analgesics DL Boger, H Miyauchi, W Du, C Hardouin, RA Fecik, H Cheng, I Hwang, ... Journal of medicinal chemistry 48 (6), 1849-1856, 2005 | 223 | 2005 |
| Development of OPLS-AA force field parameters for 68 unique ionic liquids SV Sambasivarao, O Acevedo Journal of chemical theory and computation 5 (4), 1038-1050, 2009 | 215 | 2009 |
| Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions O Acevedo, WL Jorgensen Accounts of chemical research 43 (1), 142-151, 2009 | 197 | 2009 |
| Solvent effects and mechanism for a nucleophilic aromatic substitution from QM/MM simulations O Acevedo, WL Jorgensen Organic letters 6 (17), 2881-2884, 2004 | 93 | 2004 |
| Elucidation of hydrolysis mechanisms for fatty acid amide hydrolase and its Lys142Ala variant via QM/MM simulations I Tubert-Brohman, O Acevedo, WL Jorgensen Journal of the American Chemical Society 128 (51), 16904-16913, 2006 | 82 | 2006 |
| Elucidation of rate variations for a Diels− Alder reaction in ionic liquids from QM/MM simulations O Acevedo, WL Jorgensen, JD Evanseck Journal of chemical theory and computation 3 (1), 132-138, 2007 | 79 | 2007 |
| Cope elimination: Elucidation of solvent effects from QM/MM simulations O Acevedo, WL Jorgensen Journal of the American Chemical Society 128 (18), 6141-6146, 2006 | 78 | 2006 |
| Understanding rate accelerations for Diels− Alder reactions in solution using enhanced QM/MM methodology O Acevedo, WL Jorgensen Journal of chemical theory and computation 3 (4), 1412-1419, 2007 | 77 | 2007 |
| Claisen rearrangements: Insight into solvent effects and “on water” reactivity from QM/MM simulations O Acevedo, K Armacost Journal of the American Chemical Society 132 (6), 1966-1975, 2010 | 75 | 2010 |
| Mechanism of photolytic decomposition of N-halamine antimicrobial siloxane coatings HB Kocer, A Akdag, SD Worley, O Acevedo, RM Broughton, Y Wu ACS Applied Materials & Interfaces 2 (8), 2456-2464, 2010 | 68 | 2010 |
| Influence of inter-and intramolecular hydrogen bonding on Kemp decarboxylations from QM/MM simulations O Acevedo, WL Jorgensen Journal of the American Chemical Society 127 (24), 8829-8834, 2005 | 60 | 2005 |
| Multidimensional Exploration of Valley− Ridge Inflection Points on Potential-Energy Surfaces AN Sheppard, O Acevedo Journal of the American Chemical Society 131 (7), 2530-2540, 2009 | 46 | 2009 |
| Exploring solvent effects upon the Menshutkin reaction using a polarizable force field O Acevedo, WL Jorgensen The Journal of Physical Chemistry B 114 (25), 8425-8430, 2010 | 44 | 2010 |
| Identification of PLX 4032‐resistance mechanisms and implications for novel RAF inhibitors J Choi, SF Landrette, T Wang, P Evans, A Bacchiocchi, R Bjornson, ... Pigment cell & melanoma research 27 (2), 253-262, 2014 | 38 | 2014 |
| Medium effects on the decarboxylation of a biotin model in pure and mixed solvents from QM/MM simulations O Acevedo, WL Jorgensen The Journal of organic chemistry 71 (13), 4896-4902, 2006 | 38 | 2006 |
| Computation of accurate activation barriers for methyl-transfer reactions of sulfonium and ammonium salts in aqueous solution H Gunaydin, O Acevedo, WL Jorgensen, KN Houk Journal of chemical theory and computation 3 (3), 1028-1035, 2007 | 34 | 2007 |
| Pairwise alternatives to ewald summation for calculating long-range electrostatics in ionic liquids BW McCann, O Acevedo Journal of chemical theory and computation 9 (2), 944-950, 2013 | 31 | 2013 |
| An ionic liquid dependent mechanism for base catalyzed β-elimination reactions from QM/MM simulations C Allen, SV Sambasivarao, O Acevedo Journal of the American Chemical Society 135 (3), 1065-1072, 2013 | 27 | 2013 |
| Density Functional Theory Determination of an Axial Gateway To Explain the Rate and Endo Selectivity Enhancement of Diels− Alder Reactions by Bis (oxazoline)-Cu (II) J DeChancie, O Acevedo, JD Evanseck Journal of the American Chemical Society 126 (19), 6043-6047, 2004 | 27 | 2004 |
| Effect of phenyl derivatization on the stabilities of antimicrobial N-chlorohydantoin derivatives HB Kocer, SD Worley, RM Broughton, O Acevedo, TS Huang Industrial & Engineering Chemistry Research 49 (22), 11188-11194, 2010 | 26 | 2010 |
William L. JorgensenSterling Professor of Chemistry, Yale UniversityVerified email at yale.edu
