Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments
Science Advances2024Vol. 10(14), pp. eadn4397–eadn4397
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Oliver T. Unke, Martin Stöhr, Stefan Ganscha, Thomas Unterthiner, Hartmut Maennel, Sergii Kashubin, Daniel Ahlin, Michael Gastegger, Leonardo Medrano Sandonas, Joshua T. Berryman, Alexandre Tkatchenko, Klaus‐Robert Müller
Abstract
The GEMS method enables molecular dynamics simulations of large heterogeneous systems at ab initio quality.
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