ONIOM-BSSE scheme for H⋯π system and applications on HIV-1 reverse transcriptase

Abstract

Intermolecular interactions between ethanol and ethylene forming H⋯π complex systems were investigated using B3LYP, MP2 and ONIOM methods with a 6-31G(d,p) basis set. All binding energies were corrected using the counterpoise method of Boys-Bernardi approach. The ONIOM-BSSE scheme was used for the binding energy calculations on the H⋯π systems of ethanol-ethylene and HIV-1 RT/nevirapine complexes. The ONIOM results derived from this study suggest that the ONIOM-BSSE scheme provides reasonable results for investigating the H⋯π systems. © 2006 Elsevier B.V. All rights reserved.