Theoretical study of vitamin properties from combined QM-MM methods: Comparison of chemical shifts and energy
Yazarlar (4)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
M. Heshmat Islamic Azad University, Science And Research Branch, İran
H. H. Haeri
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
F. Kaveh Islamic Azad University, Gorgan Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Journal of Physical Chemistry A | ||
| Dergi ISSN | 0036-0244 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 07-2006 |
| Cilt / Sayı / Sayfa | 80 / 7 / 1061–1068 | DOI | 10.1134/S0036024406070119 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-33750157063&partnerID=MN8TOARS | ||
| Özet |
| The combination of quantum mechanics (QM) and molecular mechanics (MM) methods has become an alternative tool for many applications for which pure QM and MM are not suitable. The QM-MM method has been used for different types of problems, for example, structural biology, surface phenomena, and the liquid phase. In this paper, we have implemented these methods for vitamins, an important kind of biological molecule, and then compared results. The calculations were done by the full ab initio method (HF/3-21 g and HF/6-31 g) and QM-MM (ONIOM) method with HF(3-21 g)/AM1/UFF; then, we found that the geometry obtained by the QM-MM method is very accurate and this rapid method can be used in place of time consuming ab initio methods for large molecules. A comparison of energy values in the QM-MM and QM methods is given. We compare chemical shifts and conclude that the QM-MM method is a perturbed full QM method. © Nauka/Interperiodica 2006. |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 36 |
| Scopus | 64 |