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

Document Type : Research Paper




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