Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides

[Image: see text] The application of machine learning to theoretical chemistry has made it possible to combine the accuracy of quantum chemical energetics with the thorough sampling of finite-temperature fluctuations. To reach this goal, a diverse set of methods has been proposed, ranging from simpl...

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Detalles Bibliográficos
Autores principales: Fabregat, Raimon, Fabrizio, Alberto, Engel, Edgar A., Meyer, Benjamin, Juraskova, Veronika, Ceriotti, Michele, Corminboeuf, Clemence
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908737/
https://www.ncbi.nlm.nih.gov/pubmed/35179897
http://dx.doi.org/10.1021/acs.jctc.1c00813

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908737/
https://www.ncbi.nlm.nih.gov/pubmed/35179897
http://dx.doi.org/10.1021/acs.jctc.1c00813

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