A Mixed Quantum Chemistry/Machine Learning Approach for the Fast and Accurate Prediction of Biochemical Redox Potentials and Its Large-Scale Application to 315 000 Redox Reactions

[Image: see text] A quantitative understanding of the thermodynamics of biochemical reactions is essential for accurately modeling metabolism. The group contribution method (GCM) is one of the most widely used approaches to estimate standard Gibbs energies and redox potentials of reactions for which...

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Detalles Bibliográficos
Autores principales: Jinich, Adrian, Sanchez-Lengeling, Benjamin, Ren, Haniu, Harman, Rebecca, Aspuru-Guzik, Alán
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6661861/
https://www.ncbi.nlm.nih.gov/pubmed/31404220
http://dx.doi.org/10.1021/acscentsci.9b00297

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6661861/
https://www.ncbi.nlm.nih.gov/pubmed/31404220
http://dx.doi.org/10.1021/acscentsci.9b00297

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