Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments.
Oliver T UnkeMartin StöhrStefan GanschaThomas UnterthinerHartmut MaennelSergii KashubinDaniel AhlinMichael GasteggerLeonardo Medrano SandonasJoshua T BerrymanAlexandre TkatchenkoKlaus-Robert MüllerPublished in: Science advances (2024)
The GEMS method enables molecular dynamics simulations of large heterogeneous systems at ab initio quality.