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Simplifying the representation of complex free-energy landscapes using sketch-map

A new scheme, sketch-map, for obtaining a low-dimensional representation of the region of phase space explored during an enhanced dynamics simulation is proposed. We show evidence, from an examination of the distribution of pairwise distances between frames, that some features of the free-energy sur...

Täydet tiedot

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Bibliografiset tiedot
Päätekijät: Ceriotti, Michele, Tribello, Gareth A., Parrinello, Michele
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: National Academy of Sciences 2011
Aiheet:
Linkit:https://ncbi.nlm.nih.gov/pmc/articles/PMC3156203/
https://ncbi.nlm.nih.gov/pubmed/21730167
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1108486108
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