QUANTUM CHEMICAL SIMULATION OF HYDRATION AND ASSOCIATION OF PHENYLALANINE IN SOLUTION
E. S. Trunaeva, O. N. Khokhlova, V. Yu. Khokhlov
Voronezh State University, Voronezh, Russia
Keywords: квантово-химическое моделирование, гидратация, фенилаланин, quantum chemical simulation, hydration, phenylalanine
Abstract
A quantum chemical simulation of the structure of a hydrated phenylalanine zwitterion, dimers and larger phenylalanine associates in an aqueous solution is performed by the hybrid B3LYP density functional method with the 6-31G++( d , p ) basis set. It is shown that the association of the amino acid occurs by the formation of hydrogen bonds between phenylalanine amino carboxyl groups involving water molecules.
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