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Modeling Molecular Kinetics with tICA and the Kernel Trick

[Image: see text] The allure of a molecular dynamics simulation is that, given a sufficiently accurate force field, it can provide an atomic-level view of many interesting phenomena in biology. However, the result of a simulation is a large, high-dimensional time series that is difficult to interpre...

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Detalles Bibliográficos
Publicado en:J Chem Theory Comput
Autores principales: Schwantes, Christian R., Pande, Vijay S.
Formato: Artigo
Lenguaje:Inglês
Publicado: American Chemical Society 2015
Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC4610300/
https://ncbi.nlm.nih.gov/pubmed/26528090
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct5007357
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