A Reduced Flexibility Model for Macromolecules

CVC Seminar Wed Oct 19 1:15-2:30pm ACES 4.304

Speaker: Maysam Moussalem

Title: A Reduced Flexibility Model for Macromolecules

Abstract: One of the biggest challenges in computational drug design is the need for accurate and efficient modeling and exploration of macromolecules’ large number of degrees of freedom, which would result in better pose prediction in lead optimization. In this talk, we present a reduced flexibility model for efficient exploration of relevant conformational space, allowing us to avoid exhaustive searches of all degrees of freedom while docking. An algorithm for detecting potential sites of flexibility using a knowledge-based approach is presented.

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