Free energy landscape and folding mechanism of a β-hairpin in explicit water: A replica exchange molecular dynamics study

Proteins: Structure, Function and Genetics

Volumn 61, Issue 4, 2005, Pages 795-808

  Nguyen, Phuong H ^a   Stock, Gerhard ^a   Mittag, Emil ^b   Hu, Chin Kun ^c,d   Li, Mai Suan ^e  

^a GOETHE UNIVERSITY   (Germany)

^b UNIVERSITY OF HAMBURG   (Germany)

^c INSTITUTE OF PHYSICS   (Taiwan)

^d NATIONAL TAIWAN UNIVERSITY   (Taiwan)

^e INSTITUTE OF PHYSICS   (Poland)

Author keywords

hairpin; Folding mechanism; Principal component analysis; Replica exchange simulation

Indexed keywords

SOLVENT; WATER;

ARTICLE; BETA SHEET; CARBOXY TERMINAL SEQUENCE; ENERGY; ENTHALPY; ENTROPY; HYDROGEN BOND; HYDROPHOBICITY; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEIN STRUCTURE; SIMULATION; TEMPERATURE DEPENDENCE;

AMINO ACID SEQUENCE; KINETICS; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; OLIGOPEPTIDES; PROTEIN FOLDING; PROTEIN STRUCTURE, SECONDARY; PROTEINS; THERMODYNAMICS; WATER;

EID: 28644431872     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/prot.20696     Document Type: Article

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