Towards temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. I: Molecular dynamics study of a pair of methane molecules in water at various temperatures

Protein Engineering, Design and Selection

Volumn 22, Issue 9, 2009, Pages 547-552

  Sobolewski, Emil ^a   Makowski, Mariusz ^a,b   Ołdziej, Stanistaw ^a,b   Czaplewski, Cezary ^a,b   Liwo, Adam ^a,b   Scheraga, Harold A ^b  

^a UNIVERSITY OF GDA SK   (Poland)

^b Department of Obstetrics Gynecology   (United States)

Author keywords

Hydrophobic interactions; Molecular dynamics; Potential of mean force; Temperature dependence

Indexed keywords

COARSE-GRAINED POTENTIAL; CONSTANT VOLUMES; DESOLVATION; FORCE FIELDS; HYDROPHOBIC INTERACTIONS; INTERACTION POTENTIALS; METHANE MOLECULES; MOLECULAR DYNAMICS SIMULATIONS; POTENTIAL OF MEAN FORCE; POTENTIALS OF MEAN FORCES; PROTEIN FOLDING SIMULATION; SIDE-CHAIN INTERACTIONS; SINGLE-BASELINE; TEMPERATURE DEPENDENCE; TEMPERATURE DEPENDENT; THREE TEMPERATURE; UNIVERSAL GAS CONSTANT;

DYNAMICS; HYDROPHOBICITY; METHANE; MOLECULES; PROTEIN FOLDING; TEMPERATURE DISTRIBUTION;

MOLECULAR DYNAMICS;

METHANE; WATER;

ARTICLE; HYDROPHOBICITY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PRIORITY JOURNAL; PROTEIN FOLDING; SIMULATION; TEMPERATURE DEPENDENCE;

ALGORITHMS; COMPUTER SIMULATION; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; METHANE; MODELS, CHEMICAL; MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTEIN FOLDING; TEMPERATURE; WATER;

EID: 77952949002     PISSN: 17410126     EISSN: 17410134     Source Type: Journal    
DOI: 10.1093/protein/gzp028     Document Type: Article

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