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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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