Validating clustering of molecular dynamics simulations using polymer models 英文论文文献.docVIP

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Validating clustering of molecular dynamics simulations using polymer models 英文论文文献.doc

Validating clustering of molecular dynamics simulations using polymer models 英文论文文献

Phillipsetal.BMCBioinformatics2011,12:445 /1471-2105/12/445 METHODOLOGY ARTICLE OpenAccess Validatingclusteringofmoleculardynamics simulationsusingpolymermodels JoshuaLPhillips1,2*,MichaelEColvin1andShawnNewsam2 Abstract Background:Moleculardynamics(MD)simulationisapowerfultechniqueforsamplingthemeta-stableand transitionalconformationsofproteinsandotherbiomolecules.Computationaldataclusteringhasemergedasa useful,automatedtechniqueforextractingconformationalstatesfromMDsimulationdata.Despiteextensive application,relativelylittleworkhasbeendonetodetermineiftheclusteringalgorithmsareactuallyex

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