most citedEnhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework

11 citations · 19 across the 4 of their papers we have counts for

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cs.LG2024

Data-Driven Parametrization of Molecular Mechanics Force Fields for Expansive Chemical Space Coverage

Tianze Zheng, Ailun Wang, Xu Han +9

A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanic…