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Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials
[Image: see text] Collective variable-based enhanced sampling methods are routinely used on systems with metastable states, where high free energy barriers impede the proper sampling of the free energy landscapes when using conventional molecular dynamics simulations. One such method is variationall...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9281396/ https://www.ncbi.nlm.nih.gov/pubmed/35762642 http://dx.doi.org/10.1021/acs.jctc.2c00197 |