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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...