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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4295813/ https://www.ncbi.nlm.nih.gov/pubmed/25620896 http://dx.doi.org/10.1021/ct5009153 |