Orlando Acevedo, Ph.D.

Assoc. Professor

Locator Code:



2003-2006Post Doctoral Yale University
2003Ph.D. Organic Chemistry Duquesne University
1998B.Sc. Chemistry Florida International University,
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 chiral compounds, transition structure prediction, de novo design of high-affinity inhibitors, and origins of drug resistance. Obtaining quantitative success with large-scale quantum and molecular mechanical calculations involves the development of improved force fields, software, and methodology.


Doherty, B.; Acevedo, O. OPLS Force Field for Choline Chloride-Based Deep Eutectic Solvents. 9982-9993122 (J. Phys. Chem. B. 2018). [Link]

Nath, C.; Badavath, V.N.; Thakur, A.; Ucar, G.; Acevedo, O.; Siddique, M.U.M.; Jayaprakash, V. Novel Curcumin Based Pyrazoline Analogues as Selective inhibitors of hMAO-A 1164-11719 (Med. Chem. Commun.. 2018). [Link]

Doherty, B.; Zhong, X.; Acevedo, O. Virtual Site OPLS Force Field for Imidazolium-Based Ionic Liquids 2962-2974122 (J. Phys. Chem. B. 2018). [Link]

Caceres, T.; Thakur, A.; Price, O.M.; Ippolito, N.; Li, J.; Qu, J.; Acevedo, O.; Hevel, J.M. Phe 71 in type III Trypanosomal protein arginine methyltransferase 7 (TbPRMT7) restricts the enzyme to monomethylation 1349-135957 (2018). [Link]