Data Deserts and Drug Design.

27^th March 2025, 14:00
L. Ridgway Scott
University of Chicago, US

Abstract

We review computational modeling of proteins and their interactions using the concept of dehydron, a backbone hydrogen bond that is insufficiently protected from water attack. We explain the concept of protein structural plasticity, a region of protein geometry between fully structured and disorder. Such regions are data deserts poorly described in existing databases, and they are often indicated by dehydrons. We show how the dehydron concept can extend protein data sets using a combination of simulation and physics models.