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Benjamin P. Brown

Molecular modeling of proteins and small molecules

Benjamin P. Brown, Pharmacology

My research group integrates emerging techniques in artificial intelligence (AI) with traditional methods in informatics and biophysics for small molecule computer-aided drug discovery (CADD) and biomolecular modeling. In particular, we are interested in modeling, designing, and pharmacologically controlling protein dynamics using computer simulation. We apply our own methods in combination with other computational tools to make predictions, and we evaluate our predictions in collaboration with experimental scientists to address fundamental biological problems in substance abuse and precision oncology. Specifically, we are working to develop mu-opioid receptor (µOR) partial agonists with selective recruitment of G-protein subtypes and to delineate the structural and dynamical basis of µOR engagement with different G-protein isoforms. Further, we perform simulations to understand and predict the effects of EGFR oncogenic mutations on conformational dynamics and measure how these changes alter intermolecular interactions with signaling partners and therapeutic agents.

My appointment is the Department of Pharmacology and the new Center for Applied AI in Protein Dynamics. If you would like more information about opportunities in the lab or collaborating, email me.

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