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...

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Detalles Bibliográficos
Autores principales: Peter, Emanuel K., Černý, Jiří
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6359555/
https://www.ncbi.nlm.nih.gov/pubmed/30654563
http://dx.doi.org/10.3390/ijms20020370

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