Network Visualization of Conformational Sampling during Molecular Dynamics Simulation

Effective data reduction methods are necessary for uncovering the inherent conformational relationships present in large molecular dynamics (MD) trajectories. Clustering algorithms provide a means to interpret the conformational sampling of molecules during simulation by grouping trajectory snapshot...

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Autores principales: Ahlstrom, Logan S., Baker, Joseph Lee, Ehrlich, Kent, Campbell, Zachary T., Patel, Sunita, Vorontsov, Ivan I., Tama, Florence, Miyashita, Osamu
Formato: Artigo
Lenguaje:Inglês
Publicado: 2013
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Article
Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC3893665/
https://ncbi.nlm.nih.gov/pubmed/24211466
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jmgm.2013.10.003
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