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Local and global perspectives on diffusion maps in the analysis of molecular systems
Diffusion maps approximate the generator of Langevin dynamics from simulation data. They afford a means of identifying the slowly evolving principal modes of high-dimensional molecular systems. When combined with a biasing mechanism, diffusion maps can accelerate the sampling of the stationary Boltz...
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| Publicado no: | Proc Math Phys Eng Sci |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The Royal Society Publishing
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7016551/ https://ncbi.nlm.nih.gov/pubmed/32082050 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rspa.2019.0036 |
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