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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...
Gardado en:
| Publicado en: | J Chem Theory Comput |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
American
Chemical Society
2015
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| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4463548/ https://ncbi.nlm.nih.gov/pubmed/26082676 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00243 |
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