Molecular simulation of multistate peptide dynamics: A comparison between microsecond timescale sampling and multiple shorter trajectories

Journal of Computational Chemistry

Volumn 29, Issue 11, 2008, Pages 1740-1752

  Monticelli, Luca ^a,b,e   Sorin, Eric J ^c,f   Tieleman, D Peter ^a   Pande, Vijay S ^c   Colombo, Giorgio ^b,d  

^a UNIVERSITY OF CALGARY   (Canada)

^b UNIVERSITY OF MILAN   (Italy)

^c STANFORD UNIVERSITY   (United States)

^d CNR   (Italy)

^e AALTO UNIVERSITY   (Finland)

^f CALIFORNIA STATE UNIVERSITY   (United States)

Author keywords

Distributed computing; GROMOS; Helix coil transition; Protein folding; RN24

Indexed keywords

CONFORMATIONAL CHANGES; FREE-ENERGY LANDSCAPES; INDIVIDUAL (PSS 544-7); MOLECULAR DYNAMICS SIMULATIONS (MDS); MOLECULAR SIMULATIONS; MS APPROACH; MULTI STATE (MSS); PEPTIDE DYNAMICS; PRINCIPAL COMPONENTS; QUALITATIVE AGREEMENT; STATISTICAL ANALYSIS (IGC: E4/K7); STRUCTURAL MEMORY; STRUCTURAL METRICS; TIME SCALING; TIME-SCALES;

AMINES; DYNAMICS; FINANCIAL DATA PROCESSING; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; SAMPLING; TRAJECTORIES;

PRINCIPAL COMPONENT ANALYSIS;

PEPTIDE;

ANALYSIS OF VARIANCE; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; KINETICS; NUCLEAR MAGNETIC RESONANCE; PROTEIN SECONDARY STRUCTURE;

ANALYSIS OF VARIANCE; KINETICS; MODELS, MOLECULAR; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; PEPTIDES; PROTEIN STRUCTURE, SECONDARY;

EID: 47149107224     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20935     Document Type: Article

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