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Overcoming the Challenges for Protein-ligand Systems

Tuesday, July 19, 2022

12:00 pm - 1:00 pm

About the Event

There has been growing interest in the study of peptides and peptide-based drugs across different biomedical fields. Some of their properties of interest include target-specificity, antimicrobial activity, cell-permeability, immunoregulation and antitumor activity. However, peptides are much bigger and more flexible than most drug-like ligands (i.e., more degrees of freedom), which hinders their study through standard computational methods such as molecular docking and virtual screening. In this talk, professor Antunes will present his contributions to enable large-scale virtual screening of peptide ligands, AI-based binding affinity prediction for peptides, and their efforts to account for receptor flexibility and dynamics in the study of protein-ligand interactions.

About the Speaker

Dinler Antunes, Ph.D., is a computational biologist interested in biomedical applications, including cancer immunotherapy, antiviral vaccine development, and drug discovery. His main research focuses on developing structural bioinformatics methods that can be used to improve peptide-target selection and off-target toxicity prediction in personalized cancer immunotherapy. He is also broadly interested in problems related to protein ligand modeling and simulation, especially in regard to peptide ligands and peptidomimetic inhibitors, and how to incorporate receptor flexibility in molecular docking. Antunes is also a former Keck postdoctoral fellow of the Computational Cancer Biology Training Program (CCBTP), having received an award for his research at the Immuno-Oncology Young Investigators’ Forum (IOYIF-2020).


Health Building 2 Room 3082 and Via Zoom
Wei Wang