Noncovalent interactions, including hydrogen transfer, are vital to the support and stability of large biomolecular systems, and theoretical calculations, such as energies produced by composite methodologies, can be used to provide insight into noncovalent bonding at the atomic level. Previous studies have shown that the correlation consistent Composite Approach (ccCA) achieves an accuracy of 1 kcal mol-1, on average, for a variety of thermochemical properties. In this study, the accuracy of ccCA has been examined by calculating the activation and interaction energies of HF, NH3, and H2O clusters of up to 6 monomers in size and has also been applied to hydrogen-bonded species contained in the S66 data set of noncovalent interaction energies.

Biomolecular application for the correlation consistent composite approach: Noncovalent interactions for HF, NH<sub>3</sub>, H<sub>2</sub>O clusters

247th National Meeting (2014)

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Biomolecular application for the correlation consistent composite approach: Noncovalent interactions for HF, NH3, H2O clusters

Biomolecular application for the correlation consistent composite approach: Noncovalent interactions for HF, NH₃, H₂O clusters