Markov State Model Reveals Folding and Functional Dynamics in Ultra-Long MD Trajectories.

Two strategies have been recently employed to push molecular simulation to long, biologically relevant time scales: projection-based analysis of results from specialized hardware producing a small number of ultralong trajectories and the statistical interpretation of massive parallel sampling perfor...

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Detalles Bibliográficos

Publicado en:	Journal of the American Chemical Society Vol. 133; no. 45; pp. 18413 - 18420
Autores principales:	Lane, Thomas J., Bowman, Gregory R., Beauchamp, Kyle, Voelz, Vincent A., Pande, Vijay S.
Formato:	Artículo
Publicado:	American Chemical Society 11/16/2011
Materias:	Molecular dynamics Markov processes Sampling (Process) Eigenvectors Eigenvalues Nuclear magnetic resonance
Acceso en línea:	Ver este registro en EBSCOhost