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A Hybrid Hamiltonian for the Accelerated Sampling along Experimental Restraints
In this article, we present an enhanced sampling method based on a hybrid Hamiltonian which combines experimental distance restraints with a bias dependent from multiple path-dependent variables. This simulation method determines the bias-coordinates on the fly and does not require a priori knowledg...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6359555/ https://www.ncbi.nlm.nih.gov/pubmed/30654563 http://dx.doi.org/10.3390/ijms20020370 |