Considerable focus has been placed on the study of urea and its interaction with proteins, small molecules, and solvents over the past twenty years. Despite this interest, there is limited data at the quantum mechanical level regarding the binding of urea molecules to individual amino acid residues. Binding energies, dipole moments, and hydrogen bond lengths were probed in a gaseous environment at the B3LYP/6-31+G* level of theory, and MP2/6-31+G* binding energies were calculated for comparison. Urea complexes formed through the backbone of the amino acid as well as the side chain were investigated. Correlations regarding amino acid/urea interactions were observed.

Probing electrostatic interactions between amino acids and urea using <i>ab initio</i> calculations

251st National Meeting (2016)

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Probing electrostatic interactions between amino acids and urea using ab initio calculations