Molecular dynamics (MD) simulations are a cornerstone of modern chemistry and biology, but automating them has remained a challenge—until now. Researchers from the University of Rochester and FutureHouse Inc., including Quintina Campbell, Sam Cox, Jorge Medina, Brittany Watterson, and Andrew D. White, have introduced MDCrow: Automating Molecular Dynamics Workflows with Large Language Models—an AI-powered agent designed to streamline complex MD...
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