Training Neural Network Models Using Molecular Dynamics Simulation Results to Efficiently Predict Cyclic Hexapeptide Structural Ensembles

Autor:	Tiffani Hui, Marc L. Descoteaux, Jiayuan Miao, Yu-Shan Lin
Rok vydání:	2023
Předmět:	Physical and Theoretical Chemistry Computer Science Applications
Zdroj:	Journal of Chemical Theory and Computation.
ISSN:	1549-9626 1549-9618
DOI:	10.1021/acs.jctc.3c00154
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6d0fa0b0be3ddc40f9df80e816353223 https://doi.org/10.1021/acs.jctc.3c00154 Zobrazit plný text záznamu