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The B3LYP-DD Methodology: Accurate Computation of Intermolecular Interaction Energies with Distance Dependent (DD) Asymptotic Behavior

Computation of intermolecular interaction energies via Kohn-Sham density functional theory (KS-DFT) within the local density (LDA) or generalized gradient (GGA) approximations is hindered by their inaccurate inclusion of medium and long range dispersion interactions. Computation of inter- and intra-macrobiomolecule interaction energies, in particular, requires a fairly accurate yet not overly expensive methodology. Dr. Christos Deligkaris, as part of his PhD research, and Prof. Jorge H. Rodriguez implemented a method to compute intermolecular interaction energies by including an empirical correction for dispersion which is explicitly valid over a range of intermolecular distances. The method was designed to predict interaction energies with an accuracy consistent with distance-dependent (DD) reference energies obtained from coupled cluster, CCSD(T), ab-initio calculations. The resulting methodology, which we named B3LYP-DD, yields interaction energies with an accuracy generally better than 1 k

cal mol-1 for different types of noncovalent complexes, over a range of intermolecular distances and interaction strengths, relative to the expensive CCSD(T)/CBS standard. For a training set of dispersion interacting complexes, B3LYP-DD interaction energies in combination with diffuse functions display absolute errors equal to or smaller than 0.68 kcal mol-1. The details of the B3LYP-DD methodology are given in ``Physical Chemistry Chemical Physics" published by the Royal Society of Chemistry (RSC). [Christos Deligkaris and Jorge H. Rodriguez, PCCP (2012), DOI: 10.1039/C2CP23673G] The method potentially allows accurate computation of energies and geometric structures of fairly large biomolecular systems such as protein-ligand interactions.


Figure. Asymptotic behavior of B3LYP and B3LYP-DD interaction energy surfaces (IES) for the Adenine-Thymine base pair in stack configuration. The + and X symbols are the predicted energies at the minimum of the IES obtained from reference CCSD(T) calculations at the CBS and 6-311G* levels, respectively. The minimun predicted by B3LYP-DD is in close agreement with the references.

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