Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol

Journal of Computational Chemistry

Volumn 33, Issue 24, 2012, Pages 1907-1917

  Horta, Bruno A C ^a,b   Lin, Zhixiong ^a   Huang, Wei ^a   Riniker, Sereina ^a   Van Gunsteren, Wilfred F ^a   Hünenberger, Philippe H ^a  

^a ETH ZURICH   (Switzerland)

^b EPFL   (Switzerland)

Author keywords

computer simulation; force field; GROMOS; molecular dynamics; N methylacetamide; peptide folding; peptide backbone model

Indexed keywords

ADEQUATE MODELS; CHEMICAL FUNCTIONS; CONFORMATIONAL PROPERTIES; DIELECTRIC PERMITTIVITIES; FOLDING PROPERTIES; FORCE FIELDS; GROMOS; GROMOS FORCE FIELDS; HEAT OF VAPORIZATION; HYDRATION FREE ENERGIES; INTERACTION PARAMETERS; MODEL COMPOUND; N-METHYLACETAMIDE; NMR DATA; PARAMETER SET; PEPTIDE FOLDING; POLYPEPTIDE CHAIN; SELF-DIFFUSION CONSTANT;

AMIDES; COMPUTER SIMULATION; METHANOL; MOLECULAR DYNAMICS; PERMITTIVITY; POLYPEPTIDES;

PEPTIDES;

ACETAMIDE DERIVATIVE; METHANOL; N METHYLACETAMIDE; N-METHYLACETAMIDE; PEPTIDE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; HYDROGEN BOND; KINETICS; MOLECULAR MIMICRY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; THERMODYNAMICS; VISCOSITY;

ACETAMIDES; COMPUTER SIMULATION; HYDROGEN BONDING; KINETICS; MAGNETIC RESONANCE SPECTROSCOPY; METHANOL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR MIMICRY; PEPTIDES; QUANTUM THEORY; THERMODYNAMICS; VISCOSITY; WATER;

EID: 84864647012     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23021     Document Type: Article

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