activity
20242026
most citedEnhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework

11 citations · 23 across the 8 of their papers we have counts for

collaborators
Showing cs.LGShow all

1 paper · 1 filter

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…