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Intrinsic map dynamics exploration for uncharted effective free-energy landscapes
We describe and implement a computer-assisted approach for accelerating the exploration of uncharted effective free-energy surfaces (FESs). More generally, the aim is the extraction of coarse-grained, macroscopic information from stochastic or atomistic simulations, such as molecular dynamics (MD)....
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| Publicado no: | Proc Natl Acad Sci U S A |
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| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5514710/ https://ncbi.nlm.nih.gov/pubmed/28634293 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1621481114 |
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