| 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 | 517 | 2009 |
| Revisiting OPLS force field parameters for ionic liquid simulations B Doherty, X Zhong, S Gathiaka, B Li, O Acevedo Journal of chemical theory and computation 13 (12), 6131-6145, 2017 | 356 | 2017 |
| 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 | 261 | 2005 |
| 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, 2010 | 258 | 2010 |
| OPLS force field for choline chloride-based deep eutectic solvents B Doherty, O Acevedo The Journal of Physical Chemistry B 122 (43), 9982-9993, 2018 | 156 | 2018 |
| Solvent effects and mechanism for a nucleophilic aromatic substitution from QM/MM simulations O Acevedo, WL Jorgensen Organic letters 6 (17), 2881-2884, 2004 | 110 | 2004 |
| 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 | 100 | 2010 |
| 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 | 96 | 2007 |
| 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 | 94 | 2007 |
| Kobophenol A inhibits binding of host ACE2 receptor with spike RBD domain of SARS-CoV-2, a lead compound for blocking COVID-19 S Gangadevi, VN Badavath, A Thakur, N Yin, S De Jonghe, O Acevedo, ... The journal of physical chemistry letters 12 (7), 1793-1802, 2021 | 91 | 2021 |
| 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 | 90 | 2006 |
| 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 | 88 | 2010 |
| 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 | 88 | 2006 |
| 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 | 71 | 2005 |
| 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 | 65 | 2010 |
| 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 | 60 | 2009 |
| 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 | 55 | 2014 |
| Virtual site OPLS force field for imidazolium-based ionic liquids B Doherty, X Zhong, O Acevedo The Journal of Physical Chemistry B 122 (11), 2962-2974, 2018 | 51 | 2018 |
| 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 | 49 | 2013 |
| Quantum and molecular mechanical Monte Carlo techniques for modeling condensed‐phase reactions O Acevedo, WL Jorgensen Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (5), 422-435, 2014 | 48 | 2014 |
William L. JorgensenSterling Professor of Chemistry, Yale UniversityVerified email at yale.edu
