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Condensed Matter / Biophysics Seminar – Pilar Cossio, Flatiron Institute

Date October 11 @ 4:00 pm - 5:00 pm

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


October 11
4:00 pm - 5:00 pm
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2205 NPB