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ABSTRACT:
SUBMITTER: Ahlstrom LS
PROVIDER: S-EPMC3893665 | biostudies-literature | 2013 Nov
REPOSITORIES: biostudies-literature
Ahlstrom Logan S LS Baker Joseph Lee JL Ehrlich Kent K Campbell Zachary T ZT Patel Sunita S Vorontsov Ivan I II Tama Florence F Miyashita Osamu O
Journal of molecular graphics & modelling 20131016
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 snapshots into a few subgroups, or clusters, but the relationships between the individual clusters may not be readily understood. Here we show that network analysis can be used to visualize the dominant confo ...[more]