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Simple Model of Protein Energetics To Identify Ab Initio Folding Transitions from All-Atom MD Simulations of Proteins

[Image: see text] A fundamental requirement to predict the native conformation, address questions of sequence design and optimization, and gain insights into the folding mechanisms of proteins lies in the definition of an unbiased reaction coordinate that reports on the folding state without the nee...

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Detalles Bibliográficos
Publicado en:J Chem Theory Comput
Main Authors: Meli, Massimiliano, Morra, Giulia, Colombo, Giorgio
Formato: Artigo
Idioma:Inglês
Publicado: American Chemical Society 2020
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC8009504/
https://ncbi.nlm.nih.gov/pubmed/32693598
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00524
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