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| Formato: | Artículo científico |
| Lenguaje: | en |
| Publicado: |
Sociedad Química de México
2012
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| Materias: | |
| Acceso en línea: | https://www.redalyc.org/articulo.oa?id=47523306021 |
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- Drug Design Outlook by Calculation of Second Virial Coefficient as a Nano Study M. Monajjemi F. Naderi F. Mollaamin M. Khaleghian Multidisciplinaria (Ciencias Naturales y Exactas) Drug Virial coefficient Potential energy surface 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 (includingposition, 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 TSPPNa. The second virial coefficients are calculated by these data. 2012 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47523306021 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.2 Vol.56