Intermolecular Simulation of Nanobiological Structures in Point of Potential Energy and Second Virial Coefficient
Yazarlar (2)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Computational and Theoretical Nanoscience (Q3) | ||
| Dergi ISSN | 1546-1955 Dergi Bilgileri (2012) | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2012 |
| Cilt / Sayı / Sayfa | 9 / 12 / 2208–2214 | DOI | 10.1166/jctn.2012.2640 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84876554395&partnerID=MN8TOARS | ||
| UAK Araştırma Alanları |
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| Özet |
| We have studied the interaction potential energy surfaces between Asp-HisSer and AspHis-Ser in AspHisSer trimer as chymotrypsin active site model integrated into the DNA of the infected cell binding to single walled carbon nanotube (SWCNT). Ab initio calculation performed at the secondorder Moller-Plesset theory, MP2, with the 6-311+G(2df, 2pd) basis set, including full counterpoise correction. The potential has a minimum of 16.765 kcal/mol at R1 = 1.912 nm and R2 = 2.719 nm. The Equations of Lennard-Jones, Kihara, Buckingham Exp-6 and Buckingham Exp-6-8 potentials.1-4 With the Buckingham exponential potentials as the best fit, the second virial coefficient calculated. In this work the intermolecular potential energy surface, U(r), of the Asp-HisSer and Asp-HisSer integrated into the DNA of the infected cell binding to single walled carbon nanotube (SWCNT) interactions have been investigated. Assuming a given set of parameters we resulted that the Asp- HisSer interaction is more attractive from AspHis-Ser interaction. (B2 is more negative.) Determinant of distance matrix change trend during potential surface are linear. Slope of these lines for two interactions obtained parallel. Copyright © 2012 American Scientific Publishers. All rights reserved. |
| Anahtar Kelimeler |
| AspHisSer | DNA | MP2 | Potential Energy | Second Virial Coefficient | SWCNT |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 21 |
| Scopus | 82 |