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Coupling of Replica Exchange Simulations to a non-Boltzmann structure reservoir

Computing converged ensemble properties remains challenging for large biomolecules. Replica exchange molecular dynamics (REMD) can significantly increase the efficiency of conformational sampling by using high temperatures to escape kinetic traps. Several groups, including ours, introduced the idea...

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Detalhes bibliográficos
Publicado no:J Phys Chem B
Main Authors: Roitberg, Adrian E., Okur, Asim, Simmerling, Carlos
Formato: Artigo
Idioma:Inglês
Publicado em: 2007
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4819981/
https://ncbi.nlm.nih.gov/pubmed/17300191
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp068335b
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