Quantum chemical analysis of the unfolding of a penta-alanyl 3 10-helix initiated by HO·, HO2 · and O2-·

Journal of Physical Chemistry B

Volumn 115, Issue 24, 2011, Pages 8014-8023

  Owen, Michael C ^a,b,c   Viskolcz, Bela ^b   Csizmadia, Imre G ^a,b,c  

^a UNIVERSITY OF TORONTO   (Canada)

^b UNIVERSITY OF SZEGED   (Hungary)

^c Global Institute of Computational Molecular and Materials Science   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ABSTRACTING; AMIDES; CHEMICAL ANALYSIS; CHEMICAL BONDS; DISSOCIATION; FREE RADICALS; HYDROGEN; PEPTIDES; QUANTUM CHEMISTRY; THERMODYNAMICS;

B3LYP DENSITY FUNCTIONAL; B3LYP/6-31G; BOND DISSOCIATION ENERGIES; CELLULAR CONDITIONS; CLOSED SHELLS; DISSOCIATION ENERGIES; ELECTRON DELOCALIZATION; GASPHASE; H-ABSTRACTION; H-BONDS; HELICAL STRUCTURES; HYDROGEN ABSTRACTION; QUANTUM CHEMICAL ANALYSIS; QUANTUM CHEMICAL CALCULATIONS; RADICAL ATTACKS; SECONDARY STRUCTURE ELEMENTS; SECONDARY STRUCTURES; STANDARD ENTHALPY; THERMODYNAMIC FUNCTIONS; WATER MODELS;

CONFORMATIONS;

EID: 79959340129     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp202345p     Document Type: Article

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