Efficient evaluation of sampling quality of molecular dynamics simulations by clustering of dihedral torsion angles and sammon mapping

Journal of Computational Chemistry

Volumn 30, Issue 3, 2009, Pages 479-492

  Frickenhaus, Stephan ^a   Kannan, Srinivasaraghavan ^b   Zacharias, Martin ^b  

^a ALFRED WEGENER INSTITUTE FOR POLAR AND MARINE RESEARCH   (Germany)

^b JACOBS UNIVERSITY BREMEN   (Germany)

Author keywords

Prime clustering; Replica MD; Sammon mapping; Sampling quality; Wrapped dihedral PCA

Indexed keywords

PRIME CLUSTERING; REPLICA MD; SAMMON MAPPING; SAMPLING QUALITY; WRAPPED DIHEDRAL PCA;

AMINES; DYNAMICS; MOLECULAR DYNAMICS; RADAR ANTENNAS; SYSTEMS ENGINEERING;

QUALITY CONTROL;

METENKEPHALIN;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; PROTEIN CONFORMATION;

ALGORITHMS; COMPUTER SIMULATION; ENKEPHALIN, METHIONINE; MODELS, CHEMICAL; PROTEIN CONFORMATION;

EID: 59849098285     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21076     Document Type: Article

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