Orlando Acevedo
Associate Professor

Phone: (334) 844-6549

E-mail: orlando.acevedo@auburn.edu

Web: Group Research Page

Duquesne University, Ph.D., 2003
Yale University, Postdoctoral Associate, 2003-2006

2011 Golden Key International Honour Society Honorary Member
2010 ACS ChemLuminary Award ("Instant Supercomputer!" workshop, COMP Division)
2009 Research featured on cover of J. Chem. Theory. Comput. (June issue)
2008 Hewlett-Packard Outstanding Junior Faculty Award, (ACS)
2004 IUPAC Prize for Young Chemists

Armacost, K.; Muslia, J.; Gathiaka, S.; Ellis, H.R.; Acevedo, O. "Exploring the Catalytic Mechanism of Alkanesulfonate Monooxygenase using Molecular Dynamics." 2014, (submitted).

Gui, S.; Gathiaka, S.; Li, J.; Qu, J.; Acevedo, O.; Hevel, J.M. "A Remodeled Protein Arginine Methyltransferase 1 (PRMT1) Generates Symmetric Dimethylarginine." J. Biol. Chem., 2014289, 9320-9327.

Allen, C.; McCann, B.W.; Acevedo, O. "Ionic Liquid Effects on Nucleophilic Aromatic Substitution Reactions from QM/MM Simulations.2014, (submitted).

Acevedo, O.; Jorgensen, W.L. “Quantum and Molecular Mechanical (QM/MM) Monte Carlo Techniques for Modeling Condensed-Phase Reactions." WIREs Comput. Mol. Sci.2014, (in press).

Choi, J.; Landrette, S.; Wang, T.; Evans, P.; Bacchiocchi, A.; Bjornson, R.; Cheng, E.; Stiegler, A.; Gathiaka, S.; Acevedo, O.; Boggon, T.; Krauthammer, M.; Halaban, R.; Xu, T. "Identification of PLX4032-Resistance Mechanisms and Implications for Novel RAF Inhibitors.Pigment Cell Melanoma Res.2014, 27, 253-262.

Armacost, K.; Acevedo, O. "Exploring the Aldol Reaction using Catalytic Antibodies and "On Water" Organocatalysts from QM/MM Calculations." J. Am. Chem. Soc.2014136, 147-156.

Munigunti, R.; Gathiaka, S.; Acevedo, O.; Sahu, R.; Tekwani, B.; Calderon, A.I. "Determination of antiplasmodial activity and binding affinity of curcumin and demethoxycurcumin towards PfTrxR." Nat. Prod. Res.2014, (in press).

Munigunti, R.; Gathiaka, S.; Acevedo, O.; Sahu, R.; Tekwani, B.; Calderon, A.I. "Characterization of PfTrxR Inhibitors using Antimalarial Assays and In Silico Techniques." Chem. Cent. J.2013, 7, 175.

McCann, B.W.; Acevedo, O. “Pairwise Alternatives to Ewald Summation for Calculating Long-Range Electrostatics in Ionic Liquids." J. Chem. Theory. Comput. 20139, 944-950.

Allen, C.; Sambasivarao, S.V.; Acevedo, O. “An Ionic Liquid Dependent Mechanism for Base Catalyzed β-Elimination Reactions from QM/MM Simulations." J. Am. Chem. Soc.20131351065–1072.

Gathiaka, S.; Nanayakkara, G.; Boncher, T.; Acevedo, O.; Wyble, J.; Shane, M.E.; Bonkowski, B.; Wieczorek, J.; Ren, Y.W.; Huggins, K.; Smith, F.; Amin, R.H. "Design, Development and Evaluation of Novel Dual PPAR-gamma/PPAR-delta Agonists." Bioorg. Med. Chem. Lett.201323873–879.

Theoretical and computational chemistry, solvent effects, ionic liquids, drug design, software development

CypA/B with bound inhibitor.Our research program focuses upon the application and development of new computational tools that target organic and enzymatic catalyst design, alternative environmentally friendly solvent design, and drug discovery. Fundamental problems in organic and medicinal chemistry are probed, such as elucidation of enzymatic reactions, controlling enantioselectivity for chrial compounds, transition structure prediction, de novo drug design of high-affinity inhibitors, and origins of solvent effects. Please see our website at http://www.auburn.edu/cosam/acevedo for more information.

Last updated: 04/03/2014