The solvent (water) and metal effects on HOMO-LUMO gaps of guanine base pair: A computational study

ÜNGÖRDÜ A., TEZER N.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, cilt.74, ss.265-272, 2017 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 74
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1016/j.jmgm.2017.04.015
  • Dergi Adı: JOURNAL OF MOLECULAR GRAPHICS & MODELLING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.265-272
  • Anahtar Kelimeler: Guanine dimer, Metal-DNA, Energy gap, NBO analysis, DFT, EFFECTIVE CORE POTENTIALS, M-DNA, MOLECULAR CALCULATIONS, ELECTRONIC-PROPERTIES, ARTIFICIAL DNA, DUPLEX DNA, HG-II, NANOWIRES, DENSITY, IONS
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

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. The calculations of systems containing C, H, N, O is described by 6-311 + +G(d,p) basis set and LANL2DZ basis set is used for transition metals. Some geometrical parameters, the LUMO, HOMO energy levels and energy gaps of compounds are calculated. Hydrogen bond stabilization energies in dimer and charge transfer in metal complexes are also determined using NBO analysis. The solvent and metal effects on energy gaps of molecules are found. Cu-mediated guanine complex can be preferred for nanotechnological applications due to its good electronic properties. (C) 2017 Elsevier Inc. All rights reserved.