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Orlando Acevedo
Orlando Acevedo
University of Miami, Department of Chemistry
Verified email at miami.edu - Homepage
Title
Cited by
Cited by
Year
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
5392009
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
3922017
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
2612010
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
2602005
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
1702018
Solvent effects and mechanism for a nucleophilic aromatic substitution from QM/MM simulations
O Acevedo, WL Jorgensen
Organic letters 6 (17), 2881-2884, 2004
1112004
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
1022010
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
1002007
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
962007
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
942021
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
902006
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
892006
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
882010
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
692005
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
652010
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
602009
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
592014
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
542018
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
512013
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
492014
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