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Spectral gap optimization of order parameters for sampling complex molecular systems
In modern-day simulations of many-body systems, much of the computational complexity is shifted to the identification of slowly changing molecular order parameters called collective variables (CVs) or reaction coordinates. A vast array of enhanced-sampling methods are based on the identification and...
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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
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4801247/ https://ncbi.nlm.nih.gov/pubmed/26929365 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1600917113 |
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