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Interactions of coinage metal clusters with histidine and their effects on histidine acidity; Theoretical investigation, Article Organic and Biomolecular Chemistry ; Volume 10, Issue 47 , Oct , 2012 , Pages 9373-9382 ; 14770520 (ISSN) ; Jamshidi, Z ; Tehrani, Z. A ; Fattahi, A ; Sharif University of Technology
Understanding the nature of interaction between metal nanoparticles and biomolecules such as amino acids is important in the development and design of biosensors. In this paper, binding of M3 clusters (M = Au, Ag and Cu) with neutral and anionic forms of histidine amino acid was studied using density functional theory (DFT-B3LYP). It was found that the interaction of histidine with M3 clusters is governed by two major bonding factors: (a) the anchoring N-M and O-M bonds and (b) the nonconventional N-H⋯M and O-H⋯M hydrogen bonds. The nature of these chemical bonds has been investigated based on quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses. In the next...
Interactions of glutathione tripeptide with gold cluster: Influence of intramolecular hydrogen bond on complexation behavior, Article Journal of Physical Chemistry A ; Volume 116, Issue 17 , 2012 , Pages 4338-4347 ; 10895639 (ISSN) ; Jamshidi, Z ; Javan, M. J ; Fattahi, A ; Sharif University of Technology
Understanding the nature of the interaction between metal nanoparticles and biomolecules has been important in the development and design of sensors. In this paper, structural, electronic, and bonding properties of the neutral and anionic forms of glutathione tripeptide (GSH) complexes with a Au 3 cluster were studied using the DFT-B3LYP with 6-31+G**-LANL2DZ mixed basis set. Binding of glutathione with the gold cluster is governed by two different kinds of interactions: Auâ€"X (X = N, O, and S) anchoring bond and Au··•·•H-X nonconventional hydrogen bonding. The influence of the intramolecular hydrogen bonding of glutathione on the interaction of this peptide with the gold cluster has been...