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Optimal use of data in parallel tempering simulations for the construction of discrete-state Markov models of biomolecular dynamics

Parallel tempering (PT) molecular dynamics simulations have been extensively investigated as a means of efficient sampling of the configurations of biomolecular systems. Recent work has demonstrated how the short physical trajectories generated in PT simulations of biomolecules can be used to constr...

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Detalhes bibliográficos
Main Authors: Prinz, Jan-Hendrik, Chodera, John D., Pande, Vijay S., Swope, William C., Smith, Jeremy C., Noé, Frank
Formato: Artigo
Idioma:Inglês
Publicado em: American Institute of Physics 2011
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3139503/
https://ncbi.nlm.nih.gov/pubmed/21721613
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3592153
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