Speaker:

João Rodrigues, Principal Scientist II, Schrödinger

Abstract:

In drug discovery, the relevance and value of protein structures is directly related to their ability to rationally optimize molecular properties. The impact of a particular structure depends on its quality – better structures allow for more accurate predictions. In this talk, we will introduce two Schrödinger products that can be used to obtain better structural models from cryo-electron microscopy data: GlideEM and Phenix/OPLS. Building on state-of-the-art conformational sampling methods and an accurate force field with broad coverage of chemical space, these tools improve modeling of proteins and small molecules, particularly from medium- and low-resolution data. Together with the rest of the Schrödinger suite, they enable and pave the way for users to confidently use cryoEM structures to accelerate drug discovery programs.

Hosted and recorded by the SBGrid Consortium