Temperature and Solvent Influence of MWNT (M=1,2,3) for Nano Drug Delivery and mRNA Binding: A Normal Mode Analysis
Yazarlar (7)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
Alireza Ilkhani Islamic Azad University, Yazd Branch, İran
Shaker Ardakani
Islamic Azad University, Yazd Branch, İran
Islamic Azad University, Yazd Branch, İran
Afsaneh Faridchehr
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Behnaz Bonsakhteh Islamic Azad University, Science And Research Branch, İran
Sogand Tohidi Islamic Azad University, Science And Research Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Computational and Theoretical Nanoscience | ||
| Dergi ISSN | 1546-1955 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2015 |
| Cilt / Sayı / Sayfa | 12 / 9 / 2448–2457 | DOI | 10.1166/jctn.2015.4046 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84946012574&partnerID=MN8TOARS | ||
| Özet |
| In this research, we have studied of solvent effects on the relative energies and dipole moment values and the structural properties of water, methanol and ethanol surrounding single-walled and multi walled carbon nanotube, by using QM/MM simulation, those calculations have carried out with the Gaussian and Hyper Chem package. In this study we investigated the polar solvents effects on SWCNT within the Onsager self-consistent reaction field (SCRF) model using a Hartree-Fock method and the temperature effect on the stability of SWCNT in various. Because some of the Physicochemical parameters related to structural properties of SWCNT, we used different force fields to determine energy and other types of geometrical parameters, on the particular SWCNT. Because of the differences among force fields, the energy of a molecule calculated using two different force fields will not be the same. In this study, the difference in force fields illustrated by comparing the calculated energies by using force fields such as MM+, AMBER and BIO+. The quantum Mechanics (QM) calculations were carried out with the GAUSSIAN 98 program based on density functional theory (DFT) at the B1LYP/3-21G level. Normal Mode Analysis is an important tool for studying the structure and dynamics of Nano-sized systems. The vibrational frequencies obtained can be used to relate observed spectra to the details of the molecular structure, dynamics and other thermodynamic properties. It is important to understand the energetic, stability dependent physical properties of armchair (m,n) carbon nanotube. |
| Anahtar Kelimeler |
| DFT | NMR | SWCNT | Thermodynamic |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 55 |
| Scopus | 6 |