Education Information

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

Awards/Honors

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

Recent Publications

McCann, B.W.; Acevedo, O. “Pairwise Alternatives to Ewald Summation for Calculating Long-Range Electrostatics in Ionic Liquids." 2012, (submitted).

Allen, C.; Sambasivarao, S.V.; Acevedo, O. “An Ionic Liquid Dependent Mechanism for Base Catalyzed β-Elimination Reactions from QM/MM Simulations." 2012, (submitted).

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., 2012, (in press).

McCann, B.W.; Song, H.; Kocer, H.B.; Cerkez, I.; Acevedo, O.; Worley, S.D. "Inter- and Intramolecular Mechanisms for Chlorine Rearrangements in Trimethyl-Substituted N-Chlorohydantoins." J. Phys. Chem. A, 2012, 116, 7245-7252.

Acevedo, O.; Ambrose, Z.; Flaherty, P.T.; Aamer, H.; Jain, P.; Sambasivarao, S.V. "Identification of HIV Inhibitors Guided by Free Energy Perturbation Calculations." Curr. Pharm. Des., 2012, 18, 1199-1216.

Barr, W.J.; Yi, T.; Aga, D.; Acevedo, O.; Harper Jr., W.F. "Using Electronic Theory To Identify Metabolites Present in 17α-Ethinylestradiol Biotransformation Pathways." Environ. Sci. Technol., 2012, 46, 760-768.

Vilseck, J.Z.; Sambasivarao, S.V.; Acevedo, O. “Optimal Scaling Factors for CM1 and CM3 Atomic Charges in Aqueous RM1-Based Simulations” J. Comput. Chem., 2011, 32, 2836-2842.

Sambasivarao, S.V.; Acevedo, O. “Computational Insight into Small Molecule Inhibition of Cyclophilins” J. Chem. Inf. Model., 2011, 51, 475-482.

Acevedo, O.; Armacost, K. “Claisen Rearrangements: Insight into Solvent Effects and “On Water” Reactivity from QM/MM Simulations” J. Am. Chem. Soc., 2010, 132, 1966-1975.

Acevedo, O.; Jorgensen, W.L. “Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions” Acc. Chem. Res., 2010, 43, 142-151.

Acevedo, O.; Jorgensen, W.L. “Exploring Solvent Effects upon the Menshutkin Reaction using a Polarizable Force Field” J. Phys. Chem. B, 2010, 114, 8425-8430.

Vilseck, J.Z.; Acevedo, O. “Computing Free-Energy Profiles using Multidimensional Potentials of Mean Force and Polynomial Quadrature Methods” in Annual Reports in Computational Chemistry, Elsevier, (Wheeler, Ed.) 2010, Vol. 6, 37-49.

Kocer, H.B.; Akdag, A.; Worley, S.D.; Acevedo, O.; Broughton, R.M.; Wu, Y. "Mechanism of Photolytic Decomposition of N-Halamine Antimicrobial Siloxane Coatings" ACS Appl. Mater. Interfaces, 2010, 2, 2456-2464.

Kocer, H.B.; Worley, S.D.; Broughton, R.M.; Acevedo, O.; Huang, T.S. “Effect of Phenyl Derivatization on the Stabilities of Antimicrobial N-Chlorohydantoin Derivatives”  Ind. Eng. Chem. Res., 2010, 49, 11188-11194.

Sheppard, A.N.; Acevedo, O. “Multidimensional Exploration of Valley-Ridge Inflection Points on Potential Energy Surfaces” J. Am. Chem. Soc., 2009, 131, 2530-2540.

Acevedo, O. “Role of Water in the Multifaceted Catalytic Antibody 4B2 for Allylic Isomerization and Kemp Elimination Reactions” J. Phys. Chem. B, 2009, 113, 15372-15381.

Acevedo, O. “Determination of Local Effects for Chloroaluminate Ionic Liquids on Diels-Alder Reactions” J. Mol. Graphics and Modell., 2009, 28, 95-101.

Sambasivarao, S.V.; Acevedo, O. “Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids” J. Chem. Theory Comput., 2009, 5, 1038-1050.

Research Areas

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

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.