Hamiltonian replica exchange combined with elastic network analysis to enhance global domain motions in atomistic molecular dynamics simulations

Proteins: Structure, Function and Bioinformatics

Volumn 82, Issue 12, 2014, Pages 3410-3419

  Ostermeir, Katja ^a   Zacharias, Martin ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

Accelerated sampling; Conformational sampling; Force field calculation; Global protein dynamics; Molecular simulations

Indexed keywords

CYANOVIRIN N; GLYCOPROTEIN; BACTERIAL PROTEIN; CARRIER PROTEIN; GLYCOPROTEIN GP 130; IL6ST PROTEIN, HUMAN; PEPTIDE FRAGMENT; SOLVENT;

ARTICLE; ATOM; CONFORMATION; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; ELECTRON MICROSCOPY; HINGE REGION; HUMAN IMMUNODEFICIENCY VIRUS; MOLECULAR DYNAMICS; MOTION; NONHUMAN; NOSTOC; NOSTOC ELLIPSOSPORUM; PRIORITY JOURNAL; PROTEIN DOMAIN; SIGNAL TRANSDUCTION; CHEMICAL STRUCTURE; CHEMISTRY; ELASTICITY; HUMAN; KINETICS; MATHEMATICAL PHENOMENA; METABOLISM; PROTEIN CONFORMATION; PROTEIN DATABASE; PROTEIN STABILITY; PROTEIN TERTIARY STRUCTURE;

BACTERIAL PROTEINS; CARRIER PROTEINS; CYTOKINE RECEPTOR GP130; DATABASES, PROTEIN; ELASTICITY; HUMANS; KINETICS; MATHEMATICAL CONCEPTS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; NOSTOC; PEPTIDE FRAGMENTS; PROTEIN CONFORMATION; PROTEIN INTERACTION DOMAINS AND MOTIFS; PROTEIN STABILITY; PROTEIN STRUCTURE, TERTIARY; SOLVENTS;

EID: 84928317559     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.24695     Document Type: Article

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