Enhanced Conformational Sampling Using Replica Exchange with Concurrent Solute Scaling and Hamiltonian Biasing Realized in One Dimension

[Image: see text] Replica exchange (REX) is a powerful computational tool for overcoming the quasi-ergodic sampling problem of complex molecular systems. Recently, several multidimensional extensions of this method have been developed to realize exchanges in both temperature and biasing potential sp...

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Detalles Bibliográficos
Autores principales: Yang, Mingjun, Huang, Jing, MacKerell, Alexander D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2015
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4463548/
https://www.ncbi.nlm.nih.gov/pubmed/26082676
http://dx.doi.org/10.1021/acs.jctc.5b00243

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4463548/
https://www.ncbi.nlm.nih.gov/pubmed/26082676
http://dx.doi.org/10.1021/acs.jctc.5b00243

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