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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society Publishing
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7016551/ https://www.ncbi.nlm.nih.gov/pubmed/32082050 http://dx.doi.org/10.1098/rspa.2019.0036 |