Evaluation of density functional theory methods for the electronic interactions between indole and substituted benzene: Applications to horseradish peroxidase

摘要

In an effort to evaluate and design fast, accurate density functional theory (DFT) methods for calculating electrostatic and dispersion interactions between proteins and ligands, we have set up a model system examining interactions between mono-substituted benzene and indole in seven different stable conformations. We first optimized the geometries of the monomers at the B3LYP/6-31G level, and then scanned the potential curves with MP2, HF, B3LYP, SVWN, and HCTH407 [all at the 6-311++G(d,p) level] to find the optimum separation. We used the approximate counterpoise method to calculate the basis set superposition error-corrected interaction energies at the optimum geometries. We then applied these methods to the interactions between aromatic active site residues of horseradish peroxidase C with indole-3-propionic acid at two different binding sites. (C) 2007 Wiley Periodicals, Inc.