Interaction of alanine with lithium. I- the alanine–Li -n (H20) n (0–2) complexes

Subject Areas : Journal of Physical & Theoretical Chemistry

A.V. Moradi ¹ , M. T. Baei ² , F. Mollaamin ³

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Received: 2015-04-25 Accepted : 2015-04-25 Published : 2007-08-01

Keywords: DFT quantum mechanical computa, Lithium–alanine interactions, Hydration, Aqueous solution,

Abstract :

The energy minima of systems made of an alanine molecule, a lithium cation and a various number of watermolecules have been determined with the help of quantum mechanical computations at the B3LYP DensityFunctional Theory level of computation and the standard 6-311++G (d,p) basis set. Several structures, close inenergy are found and the presence of one or two water molecules around the cation modifies the order ofstability. The results are discussed in view of better understanding the structure of aqueous solutions of thesespecies and the possible interactions of lithium cations with peptides.