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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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| Publicat a: | J Chem Theory Comput |
|---|---|
| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American
Chemical Society
2015
|
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4894282/ https://ncbi.nlm.nih.gov/pubmed/26574442 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00372 |
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