Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force Matching

[Image: see text] A fragmentation approach referred to as a simple overlapping region method for force matching (SORForM) is presented. SORForM is designed to enable efficient computation of quantum mechanical (QM) forces for large molecules and is validated in the framework of adaptive force matchi...

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Detalles Bibliográficos
Autores principales: Zheng, Dong, Yuan, Ying, Wang, Feng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9059759/
https://www.ncbi.nlm.nih.gov/pubmed/35420821
http://dx.doi.org/10.1021/acs.jpca.2c01615

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9059759/
https://www.ncbi.nlm.nih.gov/pubmed/35420821
http://dx.doi.org/10.1021/acs.jpca.2c01615

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