| Yazarlar (4) |
Doç. Dr. Tuncay KARAKURT
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Alaaddin Çukurovalı
Firat Üniversitesi Tip Fakültesi, Türkiye |
|
Hashem Mohammad
Kuwait University, Kuveyt |
|
İbrahim Yılmaz
Bolu Abant İzzet Baysal Üniversitesi, Türkiye |
| Özet |
| DNA has emerged as a promising molecular system for nanoscale electronics owing to its self–assembly, programmability, and π–orbital delocalization. Here, we investigate the quantum charge transport behavior of a canonical 12–base–pair B–DNA duplex (RCSB ID: 102d, 5′–CGCAAATTTGCG–3′) and its Schiff-base ligand–bound complexes. The ligand, 2–methoxy–4–((2–(4–(3–methyl–3–phenylcyclobutyl)thiazol–2–yl)hydrazono)methyl)phenol (C22H23N3O2S), was synthesized and structurally characterized via NMR and single–crystal X–ray diffraction. Quantum transport properties were computed using density functional theory combined with the nonequilibrium Green’s function (DFT–NEGF) formalism including decoherence corrections. Transmission spectra Teff(E) and conductance G(EF) were analyzed for bare and ligand–modified DNA systems. HOMO orbitals were found to localize strongly on the … |
| Anahtar Kelimeler |
| DFT–NEGF | DNA charge transport | Energy–independent decoherence | HOMO–LUMO alignment | Molecular dynamics | Schiff base ligand |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale |
| Dergi Adı | Journal of Molecular Graphics and Modelling |
| Dergi ISSN | 1093-3263 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q2 |
| Makale Dili | Türkçe |
| Basım Tarihi | 12-2025 |
| Cilt No | 143 |
| Sayı | 1 |
| Sayfalar | 109263 / |
| DOI Numarası | 10.1016/j.jmgm.2025.109263 |
| Makale Linki | https://doi.org/10.1016/j.jmgm.2025.109263 |
| Atıf Sayıları |
