Caroline Velez


Postdoctoral Research Scientist

Caroline Velez is a postdoctoral research scientist in Barry Honig’s laboratory. Caroline earned her PhD in chemistry under the guidance of Dr. Orlando Acevedo at the University of Miami. Her doctoral thesis, titled “Molecular Simulations of Chemical Phenomena: Exploring the Effect of Cancer-Associated Mutations on the Reactivity of Protein Arginine Methyltransferase 1 and Investigating the Origin of Diels-Alder Endo Selectivity in Ionic Liquids,” details the dynamics of large biomolecular systems and small organic reactions from a computational approach. Caroline’s graduate research covered an expansive number of applications and technical areas in computational chemistry including catalysis of organic reactions, drug discovery, protein dynamics, machine learning, and environmentally friendly solvents.  A significant portion of her doctoral research involved examining a family of enzymes called protein arginine methyltransferases (PRMTs), which act in pathways for DNA repair, transcription, apoptosis, and cell proliferation, via enhanced sampling techniques. Additional graduate research involved computationally investigating the effects ionic liquids and deep eutectic solvents have on small organic reactions. Currently, Caroline is learning to use and develop bioinformatics tools to identify protein-protein and protein-compound interactions.

Education History

PhD, University of Miami – Chemistry 2023
BS, Adelphi University – Chemistry 2018


Velez C, Acevedo O. (2022) Simulation of Deep Eutectic Solvents: Progress to Promises. WIREs Computational Molecular Science. e1598.

Gangireddy MSR, Badavath VN, Velez C, Loeanurit N, Thakur A, Maddipati VN, Katari NK, Acevedo O, Boonyasuppayakorn S, Gundla R. (2022) Discovery of 3-chlorobenzyl linked 1,9 diazaspiro[5.5]undecane derivatives, a lead for Dengue virus type 2 infection. New Journal of Chemistry. 46:1087-1098.

Price OM, Thakur A, Ortolano A, Towne A, Velez C, Acevedo O. (2021) Hevel JM. Naturally occurring cancer-associated mutations disrupt oligomerization and activity in Protein Arginine Methyltransferase 1 (PRMT1). Journal of Biological Chemistry. 297:101336.

Zhong X, Velez C, Acevedo O. (2021) Partial Charges Optimized by Genetic Algorithms for Deep Eutectic Solvent Simulations. Journal of Chemical Theory and Computation. 17:3078-3087.

Velez C, Doherty B, Acevedo O. (2020) Accurate Diels-Alder Energies and Endo Selectivity in Ionic Liquids using the OPLS-VSIL Force Field. International Journal of Molecular Sciences. 21:1190.