Mechanistic Insights into Enzyme Catalysis from Explaining Machine-Learned Quantum Mechanical and Molecular Mechanical Minimum Energy Pathways

[Image: see text] With the increasing popularity of machine learning (ML) applications, the demand for explainable artificial intelligence techniques to explain ML models developed for computational chemistry has also emerged. In this study, we present the development of the Boltzmann-weighted cumul...

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Detalles Bibliográficos
Autores principales: Song, Zilin, Trozzi, Francesco, Tian, Hao, Yin, Chao, Tao, Peng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9344433/
https://www.ncbi.nlm.nih.gov/pubmed/35936506
http://dx.doi.org/10.1021/acsphyschemau.2c00005

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9344433/
https://www.ncbi.nlm.nih.gov/pubmed/35936506
http://dx.doi.org/10.1021/acsphyschemau.2c00005

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