Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields

Adil Kabylda, Thorben Frank, Sergio Suárez-Dou, Almaz Khabibrakhmanov, Leonardo Medrano Sandonas, Oliver T. Unke, Stefan Chmiela, Klaus Robert Muller, Alexandre Tkatchenko

Keywords: Machine Learning Force Fields, Molecular Dynamics, Biomolecular Simulations

TL;DR: ML Force Field with physics-based long-range interactions enables simulations of proteins, sugars, and lipid membranes with near quantum accuracy

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Submission Number: 243