Gas‐phase interaction between DNA and RNA bases and copper (II) ion: A density functional study
This investigation, performed at Becke's three‐parameter functional with Perdew–Wang
correlational functional/6‐311+ G (2df, 2p) level, can provide information about the geometry …
correlational functional/6‐311+ G (2df, 2p) level, can provide information about the geometry …
Gas phase interaction of zinc ion with purine and pyrimidine DNA and RNA bases
The interaction of uracil, thymine, cytosine, adenine, and guanine with zinc ion was studied
at the density functional B3LYP/6‐311+ G (2df, 2p) level. Different binding sites allowing …
at the density functional B3LYP/6‐311+ G (2df, 2p) level. Different binding sites allowing …
Density functional theory study of interaction, bonding and affinity of group IIb transition metal cations with nucleic acid bases
The structure, bonding, and energetics of the complexes obtained from the interaction
between the most stable tautomeric forms of free DNA and RNA bases and Zn2+, Cd2+ and …
between the most stable tautomeric forms of free DNA and RNA bases and Zn2+, Cd2+ and …
Gas‐phase theoretical prediction of the metal affinity of copper (I) ion for DNA and RNA bases
The most stable tautomeric forms of free DNA and RNA bases were considered as
substrates for the interaction of Cu+ ion. Several suitable attachment sites were selected that …
substrates for the interaction of Cu+ ion. Several suitable attachment sites were selected that …
On the interaction between manganese cation (Mn2+) and the nucleic acid bases (T, U, C, A, G) in the gas phase
The coordination modes, the equilibrium geometrical structures, and the gas‐phase metal
ion affinity for the Mn2+ metal cation interacting with uracil, thymine, cytosine, adenine, and …
ion affinity for the Mn2+ metal cation interacting with uracil, thymine, cytosine, adenine, and …
The solvent (water) and metal effects on HOMO-LUMO gaps of guanine base pair: A computational study
A Üngördü, N Tezer - Journal of Molecular Graphics and Modelling, 2017 - Elsevier
The most stable structures of guanine dimer and metal-mediated guanine base pair
complexes were determined both in vacuum and solvent (water). Density functional theory …
complexes were determined both in vacuum and solvent (water). Density functional theory …
Theoretical study of cytosine− Al, cytosine− Cu and cytosine− Ag (Neutral, Anionic and Cationic)
MV Vazquez, A Martínez - The Journal of Physical Chemistry A, 2008 - ACS Publications
The binding of cytosine to Al, Cu and Ag has been analyzed using the hybrid B3LYP density
functional theory method. The three metals all have open shell electronic configuration, with …
functional theory method. The three metals all have open shell electronic configuration, with …
[PDF][PDF] DFT study of Cu+-thymine and Zn 2+-thymine complexes in the gas phase: HOMO-LUMO approach
R Parajuli - Acta Chimica and Pharmaceutica Indica, 2012 - academia.edu
ABSTRACT DFT study of the interaction of DNA base thymine with Zn2+ and Cu+ ion is
carried out. Most favourable sites of attachment of these ions in thymine are determined with …
carried out. Most favourable sites of attachment of these ions in thymine are determined with …
Hydrogen bonding and aromaticity in the guanine–cytosine base pair interacting with metal cations (M = Cu+, Ca2+ and Cu2+)
The influence of metal cations (M= Cu+, Ca2+ and Cu2+) coordinated to the N7 of guanine
on hydrogen bonding and aromaticity of the guanine–cytosine base pair has been analysed …
on hydrogen bonding and aromaticity of the guanine–cytosine base pair has been analysed …
Interaction of Mg2+, Ca2+, Zn2+ and Cu+ with cytosine nucleosides: Influence of metal on sugar puckering and stability of N-Glycosidic bond, a DFT study
ZA Tehrani, A Fattahi, A Pourjavadi - Journal of Molecular Structure …, 2009 - Elsevier
The coordination geometries, electronic features, absolute metal ion affinities, geometrical
multiplicity and binding strength for the complexes formed by Mg2+, Ca2+, Zn2+ and Cu+ …
multiplicity and binding strength for the complexes formed by Mg2+, Ca2+, Zn2+ and Cu+ …