Does adsorption at hydroxyapatite surfaces induce peptide folding? Insights from large-scale B3LYP calculations

Journal of the American Chemical Society

Volumn 134, Issue 26, 2012, Pages 10899-10910

  Rimola, Albert ^a,b   Aschi, Massimiliano ^c   Orlando, Roberto ^b   Ugliengo, Piero ^b  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b UNIVERSITY OF TURIN   (Italy)

^c UNIVERSITY OF L'AQUILA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ORBITAL; B3LYP CALCULATIONS; DESIGNED MODELS; DISPERSION FORCE; GASPHASE; GLUTAMIC ACID; HELIX CONFORMATION; IN-SILICO; INTERACTION ENERGIES; PEPTIDE ADSORPTION; PEPTIDE CONFORMATION; PEPTIDE FOLDING; QUANTUM-MECHANICAL CALCULATION; RANDOM COIL; SPECIFIC INTERACTION; SURFACE SITES;

ADSORPTION; AMINO ACIDS; CHARGE TRANSFER; HYDROGEN BONDS; HYDROXYAPATITE; OLIGOMERS; PEPTIDES; QUANTUM CHEMISTRY;

CONFORMATIONS;

CALCIUM ION; GLUTAMIC ACID; HYDROGEN; HYDROXYAPATITE; LYSINE; OLIGOMER; OXYGEN; PEPTIDE;

ADSORPTION; ARTICLE; CHEMICAL STRUCTURE; COMPUTER MODEL; CONFORMATION; ENERGY; GAS; GENE MUTATION; HYDROGEN BOND; MOLECULAR INTERACTION; MOLECULAR STABILITY; MUTANT; PROTEIN FOLDING; PROTON TRANSPORT;

ADSORPTION; DURAPATITE; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PEPTIDES; PROTEIN FOLDING; PROTEIN STRUCTURE, SECONDARY; SURFACE PROPERTIES; THERMODYNAMICS;

EID: 84863527105     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja302262y     Document Type: Article

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