Gustavo Seabra

Gustavo Seabra,

Assistant Scientist

Department: Medicinal Chemistry
Business Phone: (352) 273-7714
Business Email:

About Gustavo Seabra

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 an Assistant Scientist at 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.

Research Profile

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.

Open Researcher and Contributor ID (ORCID)



Bifunctional Doscadenamides Activate Quorum Sensing in Gram-Negative Bacteria and Synergize with TRAIL to Induce Apoptosis in Cancer Cells
Journal of Natural Products. 84(3):779-789 [DOI] 10.1021/acs.jnatprod.0c01003. [PMID] 33480689.
Effects of pyriproxyfen on zebrafish brain mitochondria and acetylcholinesterase
Chemosphere. 263 [DOI] 10.1016/j.chemosphere.2020.128029.
Ahp-Cyclodepsipeptides as tunable inhibitors of human neutrophil elastase and kallikrein 7: Total synthesis of tutuilamide A, serine protease selectivity profile and comparison with lyngbyastatin 7.
Bioorganic & medicinal chemistry. 28(23) [DOI] 10.1016/j.bmc.2020.115756. [PMID] 33002682.
Spiro-acridine inhibiting tyrosinase enzyme: Kinetic, protein-ligand interaction and molecular docking studies
International Journal of Biological Macromolecules. 122:289-297 [DOI] 10.1016/j.ijbiomac.2018.10.175.
Molecular dynamics simulations reveal the influence of dextran sulfate in nanoparticle formation with calcium alginate to encapsulate insulin
Journal of Biomolecular Structure and Dynamics. 36(5):1255-1260 [DOI] 10.1080/07391102.2017.1318305.
Response to ‘On the antiviral activity and developmental toxicity of 6-methylmercaptopurine riboside (6MMPr)’ and ‘Acceleration with the brakes on?’
International Journal of Antimicrobial Agents. 52(4):515-516 [DOI] 10.1016/j.ijantimicag.2018.06.021.
Reaction mechanism of the dengue virus serine protease: a QM/MM study.
Physical chemistry chemical physics : PCCP. 18(44):30288-30296 [PMID] 27341353.
View on: PubMed
PUPIL: A Software Integration System for Multi-Scale QM/MM-MD Simulations and Its Application to Biomolecular Systems.
Advances in protein chemistry and structural biology. 100:1-31 [DOI] 10.1016/bs.apcsb.2015.06.002. [PMID] 26415839.
QM/MM simulations of amyloid-β 42 degradation by IDE in the presence and absence of ATP.
Journal of chemical information and modeling. 55(1):72-83 [DOI] 10.1021/ci500544c. [PMID] 25539133.
Comment on “A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation”.
Journal of computational chemistry. 33(19):1643-4 [DOI] 10.1002/jcc.23003. [PMID] 22570199.
A Multiscale Treatment of Angeli’s Salt Decomposition.
Journal of chemical theory and computation. 5(1):37-46 [DOI] 10.1021/ct800236d. [PMID] 26609819.
Are current semiempirical methods better than force fields? A study from the thermodynamics perspective.
The journal of physical chemistry. A. 113(43):11938-48 [DOI] 10.1021/jp903474v. [PMID] 19848431.
A versatile AMBER-Gaussian QM/MM interface through PUPIL.
Journal of computational chemistry. 29(10):1564-73 [DOI] 10.1002/jcc.20915. [PMID] 18270957.

Teaching Profile

Courses Taught
CHM3400 Physical Chemistry for the Biosciences
PHA6935 Selected Topics in Pharmacy

Contact Details

(352) 273-7714