My research group uses structural bioinformatics methods, such as molecular modeling, molecular docking and molecular dynamics, to investigate protein-ligand interactions with relevant biomedical applications. For instance, during the COVID-19 pandemic, I have used molecular dynamics simulations to study a peptide-based inhibitor of the complement system with potential use for COVID-19 treatment, and I have used Markov-State Modeling to study molecular interactions involved in the recognition of a particular SARS-CoV peptide by the immune system. Since we are constantly pushing the limits of what can be done with available tools, my group is also actively adapting and developing new computational methods to address specific biological problems. For instance, we recently implemented a webserver which accounts for the role of receptor flexibility when predicting the binding of potential inhibitors for SARS-CoV-2 proteins.
Publications/Creative Works
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Affiliations
Research Consortia
Gulf Coast Consortia Immunology Cluster
John S. Dunn Gulf Coast Consortium for Innovative Drug Discovery and Development
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