Hamiltonian replica-exchange simulations with adaptive biasing of peptide backbone and side chain dihedral angles

Journal of Computational Chemistry

Volumn 35, Issue 2, 2014, Pages 150-158

  Ostermeir, Katja ^a   Zacharias, Martin ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

accelerated sampling; conformational sampling; force field calculation; molecular dynamics simulations; peptide and protein folding; potential scaling

Indexed keywords

CONFORMATIONAL SAMPLINGS; CONFORMATIONAL TRANSITIONS; FORCE FIELD CALCULATIONS; MOLECULAR DYNAMICS SIMULATIONS; POTENTIAL SCALING; REPLICA EXCHANGE SIMULATION; REPLICAEXCHANGE MOLECULAR DYNAMICS (REMD); RESTRICTED MOBILITIES;

CHAINS; HAMILTONIANS; MOLECULAR DYNAMICS;

PEPTIDES;

CHIGNOLIN; OLIGOPEPTIDE; PEPTIDE; TRP CAGE PEPTIDE; TRP-CAGE PEPTIDE;

ACCELERATED SAMPLING; ARTICLE; CHEMISTRY; CONFORMATIONAL SAMPLING; FORCE FIELD CALCULATION; MOLECULAR DYNAMICS; PEPTIDE AND PROTEIN FOLDING; POTENTIAL SCALING; PROTEIN FOLDING; PROTEIN SECONDARY STRUCTURE; SRC HOMOLOGY DOMAIN; THERMODYNAMICS;

ACCELERATED SAMPLING; CONFORMATIONAL SAMPLING; FORCE FIELD CALCULATION; MOLECULAR DYNAMICS SIMULATIONS; PEPTIDE AND PROTEIN FOLDING; POTENTIAL SCALING;

MOLECULAR DYNAMICS SIMULATION; OLIGOPEPTIDES; PEPTIDES; PROTEIN FOLDING; PROTEIN STRUCTURE, SECONDARY; SRC HOMOLOGY DOMAINS; THERMODYNAMICS;

EID: 84890120992     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23476     Document Type: Article

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