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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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Detalhes bibliográficos
Publicado no:Front Mol Biosci
Autor principal: Salawu, Emmanuel Oluwatobi
Formato: Artigo
Idioma:Inglês
Publicado em: Frontiers Media S.A. 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8132871/
https://ncbi.nlm.nih.gov/pubmed/34026817
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fmolb.2021.587151
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