Application of replica exchange umbrella sampling to protein structure refinement of nontemplate models

Journal of Computational Chemistry

Volumn 34, Issue 20, 2013, Pages 1785-1793

  Olson, Mark A ^a   Lee, Michael S ^a,b  

^a UNITED STATES ARMY MEDICAL RESEARCH INSTITUTE OF INFECTIOUS DISEASES   (United States)

^b U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

conformational sampling; Hamiltonian replica exchange; Langevin dynamics; model decoys; structure identification

Indexed keywords

COMPUTATIONAL STRATEGY; CONFORMATIONAL SAMPLINGS; CONFORMATIONAL SPACE; LANGEVIN DYNAMICS; REPLICA EXCHANGE; STATISTICAL POTENTIAL; STRUCTURE IDENTIFICATION; X-RAY CRYSTALLOGRAPHIC STRUCTURES;

POPULATION STATISTICS; STRUCTURE (COMPOSITION); X RAY CRYSTALLOGRAPHY;

PROTEINS;

PROTEIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; PROTEINS; THERMODYNAMICS;

EID: 84879464000     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23325     Document Type: Article

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