| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
| Özet |
| To demonstrate the physical and chemical properties of biomolecules and identify new material of drug properties, the interaction of carbon nanotubes (CNTs) with biomolecules is a subject of many experiments today but there are many questions here that we don't have any answer for them until now. In this work, applying molecular mechanic (MM) method with optimized potential for liquid simulations (OPLS), force field and quantum mechanics (QM) method-using density functional theory (DFT) with B3LYP keyword-we carried out a theoretical study on single strand DNA (ssDNA) interaction with single walled carbon nanotube (SWNT). We could investigate solvent-induced effects on the structural stability caused by this interaction and compared it with vacuum. Our results revealed that the interaction of ssDNA with open-end of SWNT has minimum value of energy interaction and then most structural stability in vacuum. The physical properties of ssDNA/SWNT system are important for practical applications. Therefore, the present study opens the door to novel biotechnology and nanotechnology applications. Copyright © 2011 American Scientific Publishers. |
| Anahtar Kelimeler |
| DFT | Dielectric Constant | Dihedral Angle | Interaction Energy | Onsager | Single Strand DNA | Single Walled Carbon Nanotube (SWNT) | Solvent Effect |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of Computational and Theoretical Nanoscience |
| Dergi ISSN | 1546-1955 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 07-2011 |
| Cilt No | 8 |
| Sayı | 7 |
| Sayfalar | 1212 / 1219 |
| Doi Numarası | 10.1166/jctn.2011.1801 |
| Makale Linki | http://dx.doi.org/10.1166/jctn.2011.1801 |
