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Condensed Matter / Biophysics Seminar – Pilar Cossio, Flatiron Institute
Ligand binding and peptide design using molecular simulations
Molecular simulations enable the understanding of how small molecules bind to protein targets and can lead to an unsupervised design of better-binding molecules. In this seminar, first, I will present a funnel-like methodology developed for drug screening using computational methods, with particular interest in extracting the ligand-unbinding rates from molecular dynamics simulations. Then, I will present a method for designing peptides to bind with high affinity to the Major Histocompatibility complex class II, a key receptor involved in the immune response.
Host: Purushottam Dixit