Abstract

MONAJJEMI, M.; NADERI, F.; MOLLAAMIN, F.  and  KHALEGHIAN, M.. Drug Design Outlook by Calculation of Second Virial Coefficient as a Nano Study. J. Mex. Chem. Soc [online]. 2012, vol.56, n.2, pp.207-211. ISSN 1870-249X.

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.

Keywords : Drug; virial coefficient; potential energy surface.

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