Density functional study of Cu2+-phenylalanine complex under micro-solvation environment

Interaction between transition metals and phenylalanine: A combined experimental and computational study

“…Previous studies and PDB data disclosed that Ni 2+ prefers octahedral geometry; however, square planar shape is also frequently observed in proteins [8]. Although Cu ion can adopt different shapes including square bipyramidal and trigonal bipyramidal, most protein data bank structures showed square planar shape [6].…”

“…Metals perform pivotal roles including electron transfer, catalysis, structural support, protein folding/unfolding in biological systems by interacting with amino acids [1][2][3][4][5][6]. Amino acids have diverse functional groups such as amino, carboxyl, phenolic, imidazole, and phenyl which can form chelates with different metals [7].…”

“…Metal coordination sties of this study rely on single amino acid binding with carboxylates, amino nitrogen and benzene ring. Ganesan et al reported the molecular dynamic simulation of Cu-Phenylalanine complex incorporation micro-solvation medium [6]. Ataie et al showed the Zn coordination with serine and methionine amino acids in order to understand the structure and catalytic features of Zn in Vibrio proteolyticus [40].…”

Metal complexes of amino acids and peptides

“…This demonstrates that the nature of side chain has remarkable influence on the stability of hydrated calcium-amino acid clusters. 78 Coordination modes and solvation modes (up to three water molecules) in Cu þ/2þ , Zn þ/2þ , Fe þ/2þ/3þ complexes with Glu are discussed in another paper. 84 One paper summarizes results on Cu(II)-Phe complexes and their micro-solvation processes (up to four water molecules) in gas phase.…”

DFT Study on the Conformational and Vibrational Properties of 3’-Deoxycytidine and Its Analogues

“…Explicit solvent-solute interaction is the most appropriate way to study the solvent-solute interactions and to track the solute property changes upon introduction of solvation (Ganesan et al, 2012). For studying the first hydration shell, for example, explicit water molecules must be included as we will see in the next section (3'-dC solvation shell).…”