BioinformaticsbioRxivPreprint
Fast parameterization of Martini3 models for fragments and small molecules
Magdalena Szczuka, Gilberto P. Pereira, Luis J. Walter…·Matthieu G. Chavent
The paper introduces Auto-MartiniM3, a tool for automating the coarse-graining of small molecules for Martini 3 simulations, validated on 81 molecules and complex cases like caffeine.