| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
| Özet |
| A quantum calculation for various phospholipids were performed using DFT and HF methods. Geometry optimization and thermodynamic data over the 300-335 K temperature range are included in the supporting information the effect of the polarity of the environment on the conformation of the membrane lipid has been investigated with calculation at the DFT and HF level using cc-pvdz and 6-31G∗basis sets with the Onsager continuum solvation model Furthermore we have theoretically studied the complexes DPPE with water molecules which have surrounded its head group. Theoretical data shows that the interaction of head group of DPPE with water molecules causes some changes in the geometry of DPPE which were explained by the contribution of zwitterionic form of DPPE macromolecule, and finally hydrated DPPE becomes stable complex. |
| Anahtar Kelimeler |
| DPPE | Hydrogen Bonding | Membrane | PI | PS | 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 | 10-2015 |
| Cilt No | 12 |
| Sayı | 10 |
| Sayfalar | 3148 / 3154 |
| Doi Numarası | 10.1166/jctn.2015.4092 |
| Makale Linki | http://dx.doi.org/10.1166/jctn.2015.4092 |
