14346
J. Phys. Chem. B 2007, 111, 14346-14354
Predicting Noncovalent Interactions between Aromatic Biomolecules with London-Dispersion-Corrected DFT I-Chun Lin, O. Anatole von Lilienfeld,† Maurı´cio D. Coutinho-Neto,‡ Ivano Tavernelli, and Ursula Rothlisberger* Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fe´ de´ rale de Lausanne (EPFL), 1015 Lausanne, Switzerland ReceiVed: June 27, 2007; In Final Form: September 17, 2007
Within the framework of Kohn-Sham density functional theory, interaction energies of hydrogen bonded and π-π stacked supramolecular complexes of aromatic heterocycles, nucleobase pairs, and complexes of nucleobases with the anti-cancer agent ellipticine as well as its derivatives are evaluated. Dispersion-corrected atom-centered potentials (DCACPs) are employed together with a generalized gradient approximation to the exchange correlation functional. For all systems presented, the DCACP calculations are in very good agreement with available post Hartree-Fock quantum chemical results. Estimates of 3-body contributions (
