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All-atom adaptively biased path optimization of Src kinase conformational inactivation: Switched electrostatic network in the concerted motion of [Formula: see text] C helix and the activation loop

A method to optimize a conformational pathway through a space of well-chosen reduced variables is employed to advance our understanding of protein conformational equilibrium. The adaptively biased path optimization strategy utilizes unrestricted, enhanced sampling in the region of a path in the redu...

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Detalhes bibliográficos
Publicado no:J Chem Phys
Main Authors: Wu, Heng, Huang, He, Post, Carol Beth
Formato: Artigo
Idioma:Inglês
Publicado em: AIP Publishing LLC 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7789855/
https://ncbi.nlm.nih.gov/pubmed/33167630
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0021603
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