Supplement to promote diversity: From atoms to mechanisms - Artificial Intelligence augmented molecular simulations for mechanistic ligand design.

Univ Of Maryland, College Park, College Park MD

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Abstract

This is a request for research supplements to promote diversity in health-related research for the PI Tiwary's R35 award titled From atoms to mechanisms - Artificial Intelligence augmented molecular simulations for mechanistic ligand design. Through this supplement, the mentee will work on two different but interconnected projects that impact both Areas from the originally funded proposal. The key idea is to develop and apply Graph Neural Networks (GNNs) based approaches in two different ways relevant to practical drug design and computational biophysics.