Originally published at: GPU-Accelerated Biomolecular Simulations and AI-Powered Chemistry | NVIDIA Technical Blog
Molecular dynamics simulations and AI-powered computational chemistry are playing a key role in the fight against COVID-19, providing atomic-scale insights to viral mechanisms including virus-to-cell fusion, viral protein function, and ultimately possible therapeutics. Molecular dynamics simulations offer accurate approximations of real molecular behavior providing a tool to better understand how drugs might bind to a…