Gustavo Seabra, Ph.D.

Gustavo received his Ph.D. from the Chemistry Department of Kansas State University in 2005 in prof. J. Vincent Ortiz group (now at Auburn University), working with development and applications of quantum mechanical methods for accurately predicting molecular photoionization spectra. He then moved to University of Florida, Gainesville, for a postdoc in the Quantum Theory Project with Prof. Adrian Roitberg from the Chemistry Department, working on implementation of hybrid quantum mechanical / molecular mechanics (QM/MM) methods for simulating chemical reactions in complex environments such as enzymes or solutions, allowing the understanding of the molecular mechanism of such reactions and explore new drug candidates as transition state analogues. After the postdoc, he was hired by the Federal University in Pernambuco, in Brazil, where he worked as a Chemistry Professor and applied those techniques to enzymes related to Alzheimer’s disease, and the Dengue and Zika viruses, along with docking techniques to understand the interactions between small molecule inhibitors and their respective enzyme receptors, and virtual high-throughput screening to find new drug candidates against Dengue virus. In 2019 he was hired back by University of Florida. He is now a research associate professor in the College of Pharmacy, in the Department of Medicinal Chemistry and the Center for Natural Products, Drug Discovery and Development (CNPD3), contributing with molecular modeling expertise to the drug discovery projects.

Development and application to drug discovery of diverse computational chemistry methods, including Quantum Chemistry, Molecular Dynamics, hybrid multi-scale (QM/MM) simulations of reactions, Docking and Scoring and Virtual High Throughput Screening, and machine learning methods.

• Artificial Intelligence
• Computational Chemistry
• Machine Learning