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Enhanced Sampling of an Atomic Model with Hybrid Nonequilibrium Molecular Dynamics—Monte Carlo Simulations Guided by a Coarse-Grained Model

[Image: see text] Molecular dynamics (MD) trajectories based on a classical equation of motion provide a straightforward, albeit somewhat inefficient approach, to explore and sample the configurational space of a complex molecular system. While a broad range of techniques can be used to accelerate a...

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Detalles Bibliográficos
Autores principales:	Chen, Yunjie, Roux, Benoît
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2015
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4894282/ https://www.ncbi.nlm.nih.gov/pubmed/26574442 http://dx.doi.org/10.1021/acs.jctc.5b00372

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