Complete basis set coupled cluster (CBS/CCSD(T)) calculations using large Dunning class basis sets represent the current gold standard for the computation of non-covalent interactions. In order to better validate lower level methods like force fields, density functional theory and semiempirical models for the computation of interaction energies we have embarked on a large scale computational effort aimed at extracting as many representative biologically relevant non-covalent interactions and computing their �gold standard� interaction energies. The fragment database is extracted from high-resolution protein and protein-ligand complexes obtained from the protein databank. The resulting data set is then compared to lower level models to assess the uncertainty in the methods to compute accurate interaction energies. We will discuss and present analyses from our non-covalent interaction database and describe methods by which we can use it to assess the systematic and random errors present in �baser methods�.

Using computed gold standard interaction energies to validate baser methods

245th National Meeting (2013)

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