QM/MM model study on properties and structure of some antibiotics in gas phase: Comparison of energy and NMR chemical shift
Yazarlar (3)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
M Heshmata Islamic Azad University, Islamshahr Branch, İran
Hh Haeria Islamic Azad University, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Biochemistry Moscow | ||
| Dergi ISSN | 0006-2979 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2006 |
| Cilt / Sayı / Sayfa | 71 / 0 / – | DOI | 10.1134/S0006297906130190 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-33646171054&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 liquid phase. In this paper, we have used these methods for antibiotics and then we compared results. The calculations were done by the full ab initio method (HF/3-21G) and the (HF/STO-3G) and QM/MM (ONIOM) method with HF (3-21G)/AM1/UFF and HF (STO-3G)/AM1/UFF. We found the geometry obtained by the QM/MM method to be very accurate, and we can use this rapid method in place of time consuming ab initio methods for large molecules. Comparison of energy values in the QM/MM and QM methods is given. In the present work, we compare chemical shifts and conclude that the QM/MM method is a perturbed full QM method. The work has been done on penicillin, streptomycin, benzyl penicillin, neomycin, kanamycin, gentamicin, and amoxicillin. |
| Anahtar Kelimeler |
| Ab initio calculations | Antibiotics | Molecular mechanics | Quantum mechanics |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 36 |
| Scopus | 83 |