Member Listing – Benjamin Brown

We combine precision medicine computational structural biology with computer-aided small molecule drug discovery.

Protein dynamics are intimately tied to biological function and can enable processes such as signal transduction, enzyme catalysis, and molecular recognition. Whether in the setting of disease or when responding to different pharmacological agents, changes in protein dynamics frequently lead to biological consequences. My lab develops and applies a combination of physics and AI methods in computer-aided drug design and protein dynamics to design small molecules targeting flexible proteins. We are particularly interested in modeling largescale induced-fit changes at a scale that can be applied to high-throughput virtual screening of ultra-large chemical libraries. Further, we model the effects of disease-causing mutations on protein configurational dynamics to guide therapeutic decision-making in collaboration with physicians and physician-scientists.

computer-aided drug design (CADD), RosettaQM, BCL, BCL-Rosetta, Protein dynamics, molecular dynamics simulations

2017