Drug Design Outlook by Calculation of Second Virial Coefficient as a Nano Study
Yazarlar (4)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
F. Naderi Islamic Azad University, Shahr-E Qods Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
M. Khaleghian
Islamic Azad University, Islamshahr Branch, İran
Islamic Azad University, Islamshahr Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of the Mexican Chemical Society | ||
| Dergi ISSN | 1870-249X Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2012 |
| Cilt / Sayı / Sayfa | 56 / 2 / 207–211 | DOI | – |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84864714244&partnerID=MN8TOARS | ||
| Özet |
| Intermolecular potential energy surface for an interaction of drug with Na has been examined using HF level of theory with 6-31G* basis set. The name of drug is meso-tetrakis (p-sulphonatophenyl) porphyrin (here after abbreviated to TSPP). The numbers of Na + have a significant effect on the calculated potential energy curve (including position, depth, and width of the potential well). Counterpoise (CP) correction has been used to show the extent of the basis set superposition error (BSSE) on the potential energy curves obtained for TSPP-Na. The second virial coefficients are calculated by these data. © 2012, Sociedad Química de México. |
| Anahtar Kelimeler |
| Drug | Potential energy surface | Virial coefficient |
