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BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations

[Image: see text] Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have advanced the field of computational chemistry tremendously. However, they require the partitioning of a system into two different regions that are treated at different levels of theory, which can cause artifacts...

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Detalles Bibliográficos
Autores principales:	Lier, Bettina, Poliak, Peter, Marquetand, Philipp, Westermayr, Julia, Oostenbrink, Chris
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9082612/ https://www.ncbi.nlm.nih.gov/pubmed/35467875 http://dx.doi.org/10.1021/acs.jpclett.2c00654

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