Browsing by Author "Ungordu, Ayhan"
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DFT study on metal-mediated uracil base pair complexes
Ungordu, Ayhan; Tezer, Nurten (ELSEVIER SCIENCE BV, 2017)The most stable of metal-mediated uracil base pair complexes were determined. Method was used density functional theory, B3LYP. The calculations of systems containing C, H, N, O were described by 6-311++G(d,p) and cc-PVTZ ... -
Effect on frontier molecular orbitals of substituents in 5-position of uracil base pairs in vacuum and water
Ungordu, Ayhan; Tezer, Nurten (WORLD SCIENTIFIC PUBL CO PTE LTD, 2017)The most stable structure of 5-substituted uracil base pairs and metal-mediated-5-substituted uracil complexes are determined. Density functional theory (DFT) method is used in the calculations which are carried out both ... -
Investigation of anticancer properties of caffeinated complexes via computational chemistry methods
Sayin, Koray; Ungordu, Ayhan (PERGAMON-ELSEVIER SCIENCE LTD, 2018)Computational investigations were performed for 1,3,7-trimethylpurine-2,6-dione, 3,7-dimethylpurine-2,6-dione, their Ru(II) and Os(III) complexes. B3LYP/6-311 ++G(d,p)(LANL2DZ) level was used in numerical calculations. ... -
Investigations of structural, spectral and electronic properties of enrofloxacin and boron complexes via quantumchemical calculation and molecular docking
Sayin, Koray; Ungordu, Ayhan (PERGAMON-ELSEVIER SCIENCE LTD, 2019)Quantum chemical analyses were performed over enrofloxacin and boron complexes. The most stable isomer of enrofloxacin was examined at M062X/6-31+ G(d) level in gas phase. Structural and spectral characterizations of ... -
The solvent (water) and metal effects on HOMO-LUMO gaps of guanine base pair: A computational study
Ungordu, Ayhan; Tezer, Nurten (ELSEVIER SCIENCE INC, 2017)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 (DFT) method is generally used in the calculations. ...