Ab initio simulation of a 57-residue protein in explicit solvent reproduces the native conformation in the lowest free-energy cluster

Protein Science

Volumn 20, Issue 1, 2011, Pages 187-196

  Ikebe, Jinzen ^a   Standley, Daron M ^a   Nakamura, Haruki ^a   Higo, Junichi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

All atom model; Enhanced conformational sampling; EPRS R1; Explicit solvent; Folding simulation; Free energy landscape; Multicanonical molecular dynamics simulation

Indexed keywords

AMINO ACID TRANSFER RNA LIGASE; GLUTAMYLPROLYL TRANSFER RNA SYNTHETASE; GLYCINE; UNCLASSIFIED DRUG;

ALPHA HELIX; ARTICLE; HYDROPHOBICITY; NUCLEAR MAGNETIC RESONANCE; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEIN INTERACTION; PROTEIN STRUCTURE; SIMULATION; TEMPERATURE MEASUREMENT; THERMODYNAMICS;

ALGORITHMS; AMINO ACID MOTIFS; AMINO ACYL-TRNA SYNTHETASES; COLD TEMPERATURE; HOT TEMPERATURE; HUMANS; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MOLECULAR DYNAMICS SIMULATION; PROTEIN FOLDING; PROTEIN STABILITY; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; SOLVENTS; THERMODYNAMICS;

EID: 78650776834     PISSN: 09618368     EISSN: 1469896X     Source Type: Journal    
DOI: 10.1002/pro.553     Document Type: Article

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