Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments
Oliver T Unke1,2,3, Martin Stöhr4, Stefan Ganscha1
1Google DeepMind, Tucholskystraße 2, 10117 Berlin, Germany and Brandschenkestrasse 110, 8002 Zürich, Switzerland.
Science Advances
|April 5, 2024
Abstract:
The GEMS method enables molecular dynamics simulations of large heterogeneous systems at ab initio quality.
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