A Strategy for Evaluating and Understanding the Interaction Energies of Hydrogen-Bonded Complexes Containing Peptide Amides and Nucleic Acid Bases

• 1、School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029

Abstract：A strategy is devised aiming to accurately and efficiently estimate the equilibrium hydrogen bond distances and interaction energies of complexes where the binding is dominated by hydrogen bonding. The strategy has included four essential ingredients of hydrogen bonding: the dipole-dipole interactions, the polarization interactions, van der Waals interactions and the covalency. The strategy can yield the equilibrium hydrogen bond distances and the interaction energies for hydrogen-bonded complexes as accurate as the high quality ab initio method MP2/aug-cc-pvTZ does, demonstrating the strategy proposed in this paper is reasonable. Base on the strategy, the components of the interaction energies for the hydrogen-bonded complexes are obtained and the nature of the hydrogen bonding is discussed. The strategy proposed in this paper has a definite physical meaning and points a new way for studying and understanding the hydrogen bonding in biosystems.

keywords： hydrogen bond interaction energy dipole-dipole interaction

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