The ACPYPE web server for small-molecule MD topology generation

Kagami, L; Wilter, A; Diaz, A; Vranken, W

Vranken, W (通讯作者),VUB, Interuniv Inst Bioinformat Brussels, ULB, B-1050 Brussels, Belgium.

BIOINFORMATICS, 2023; 39 (6):

Abstract

Motivation: The generation of parameter files for molecular dynamics (MD) simulations of small molecules that are suitable for force fields commonly a......

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