A fast parallel clustering algorithm for molecular simulation trajectories

Journal of Computational Chemistry

Volumn 34, Issue 2, 2013, Pages 95-104

  Zhao, Yutong ^a   Sheong, Fu Kit ^a   Sun, Jian ^b   Sander, Pedro ^a   Huang, Xuhui ^a  

^a HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

^b TSINGHUA UNIVERSITY   (China)

Author keywords

clustering; computation on GPU; general purpose; Markov state models; molecular dynamics; triangle inequality

Indexed keywords

ALANINE DIPEPTIDES; CLUSTERING; DATA SETS; GENERAL-PURPOSE; HIGHER DIMENSIONS; MALTOSE BINDING PROTEINS; MARKOV STATE MODELS; MD SIMULATION; METRIC SPACES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; NUMBER OF CLUSTERS; ORDERS OF MAGNITUDE; RUNNING TIME; STRONG CORRELATION; TRIANGLE INEQUALITY;

AMINO ACIDS; MOLECULAR DYNAMICS; PROTEINS;

CLUSTERING ALGORITHMS;

ALANYLALANINE; AMYLIN; DIPEPTIDE; ESCHERICHIA COLI PROTEIN; MALTOSE BINDING PROTEIN; PROTEIN; TRPZIP2 PROTEIN;

ALGORITHM; ARTICLE; CHEMISTRY; CLUSTER ANALYSIS; ESCHERICHIA COLI; MOLECULAR DYNAMICS; PROTEIN CONFORMATION;

ALGORITHMS; CLUSTER ANALYSIS; DIPEPTIDES; ESCHERICHIA COLI; ESCHERICHIA COLI PROTEINS; ISLET AMYLOID POLYPEPTIDE; MALTOSE-BINDING PROTEINS; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; PROTEINS;

EID: 84870584806     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23110     Document Type: Article

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