DESP: Deep Enhanced Sampling of Proteins’ Conformation Spaces Using AI-Inspired Biasing Forces

The molecular structures (i.e., conformation spaces, CS) of bio-macromolecules and the dynamics that molecules exhibit are crucial to the understanding of the basis of many diseases and in the continuous attempts to retarget known drugs/medications, improve the efficacy of existing drugs, or develop...

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Detalles Bibliográficos
Autor principal: Salawu, Emmanuel Oluwatobi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2021
Materias:
Molecular Biosciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8132871/
https://www.ncbi.nlm.nih.gov/pubmed/34026817
http://dx.doi.org/10.3389/fmolb.2021.587151

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8132871/
https://www.ncbi.nlm.nih.gov/pubmed/34026817
http://dx.doi.org/10.3389/fmolb.2021.587151

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