The SAAP force field: development of the single amino acid potentials for 20 proteinogenic amino acids and monte carlo molecular simulation for short peptides

Journal of Computational Chemistry

Volumn 30, Issue 13, 2009, Pages 2039-2055

  Iwaoka, Michio ^a   Kimura, Naoki ^a   Yosida, Daisuke ^a   Minezaki, Toshiya ^a  

^a TOKAI UNIVERSITY   (Japan)

Author keywords

Ab initio calculation; Chignolin; Met enkephalin; Potential energy surface; Solvent effect

Indexed keywords

AB INITIO CALCULATION; AB INITIO CALCULATIONS; AMINO ACID RESIDUES; APPROXIMATION METHODS; CHIGNOLIN; ELECTROSTATIC INTERACTIONS; FORCE FIELD PARAMETERS; FORCE FIELDS; HAIRPIN STRUCTURES; LENNARD-JONES POTENTIAL; MET-ENKEPHALIN; MOLECULAR SIMULATIONS; MONTE CARLO; MONTE CARLO SIMULATION; PROTEINOGENIC AMINO ACIDS; SIDE CHAINS; SIDE-CHAIN; SOLVENT EFFECT; THREE COMPONENT;

AMINATION; AMINO ACIDS; APPROXIMATION THEORY; CALCULATIONS; COMPUTER SIMULATION; CONFORMATIONS; ETHERS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; ORGANIC ACIDS; PEPTIDES; POLYPEPTIDES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

AMINES;

AMINO ACID; CHIGNOLIN; ENKEPHALIN; ETHER; OLIGOPEPTIDE; PEPTIDE; WATER;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; MONTE CARLO METHOD;

ALGORITHMS; AMINO ACIDS; COMPUTER SIMULATION; ENKEPHALINS; ETHER, ETHYL; MOLECULAR STRUCTURE; MONTE CARLO METHOD; OLIGOPEPTIDES; PEPTIDES; WATER;

EID: 69949121726     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21196     Document Type: Article

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