Simulating enzyme catalysis with electrostatically embedded machine learning potentials
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Open Access
- 10 March 2026
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Chemical Science
- Vol. 17 (17) , 8542-8556
Abstract
Enzyme catalysis can be simulated accurately and efficiently by coupling machine-learned potentials trained on gas-phase data to the environment (ML/MM) using electrostatic machine-learning embedding (EMLE).Keywords
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Funding Information
- Ministerio de Ciencia, Innovación y Universidades (2024-157213OB-C22)
- Engineering and Physical Sciences Research Council (EP/V011421/1)
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