Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations

Inspired by the recent work from Noé and coworkers on the development of machine learning based implicit solvent model for the simulation of solvated peptides [Chen et al., J. Chem. Phys., 2021, 155, 084101], here we report another investigation of the possibility of using machine learning (ML) tech...

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Detalles Bibliográficos
Autores principales: Yao, Songyuan, Van, Richard, Pan, Xiaoliang, Park, Ji Hwan, Mao, Yuezhi, Pu, Jingzhi, Mei, Ye, Shao, Yihan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9900604/
https://www.ncbi.nlm.nih.gov/pubmed/36760282
http://dx.doi.org/10.1039/d2ra08180f

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