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Dynamical nonequilibrium molecular dynamics reveals the structural basis for allostery and signal propagation in biomolecular systems

ABSTRACT: A dynamical approach to nonequilibrium molecular dynamics (D-NEMD), proposed in the 1970s by Ciccotti et al., is undergoing a renaissance and is having increasing impact in the study of biological macromolecules. This D-NEMD approach, combining MD simulations in stationary (in particular,...

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Detalles Bibliográficos
Autores principales:	Oliveira, A. Sofia F., Ciccotti, Giovanni, Haider, Shozeb, Mulholland, Adrian J.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer Berlin Heidelberg 2021
Materias:	Topical Review - Computational Methods
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8549953/ https://www.ncbi.nlm.nih.gov/pubmed/34720710 http://dx.doi.org/10.1140/epjb/s10051-021-00157-0

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