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Density-Biased Sampling: A Robust Computational Method for Studying Pore Formation in Membranes
[Image: see text] A new reaction coordinate to bias molecular dynamics simulation is described that allows enhanced sampling of density-driven processes, such as mixing and demixing two different molecular species. The methodology is validated by comparing the theoretical entropy of demixing two ide...
Guardat en:
| Publicat a: | J Chem Theory Comput |
|---|---|
| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American
Chemical Society
2014
|
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4295813/ https://ncbi.nlm.nih.gov/pubmed/25620896 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct5009153 |
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