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.
Moradi, A., Baei, M. T., & Mollaamin, F. (2007). Interaction of alanine with lithium. I- the alanine–Li -n (H20) n (0–2) complexes. Journal of Physical & Theoretical Chemistry, 4(2), 57-62.
MLA
A.V. Moradi; M. T. Baei; F. Mollaamin. "Interaction of alanine with lithium. I- the alanine–Li -n (H20) n (0–2) complexes". Journal of Physical & Theoretical Chemistry, 4, 2, 2007, 57-62.
HARVARD
Moradi, A., Baei, M. T., Mollaamin, F. (2007). 'Interaction of alanine with lithium. I- the alanine–Li -n (H20) n (0–2) complexes', Journal of Physical & Theoretical Chemistry, 4(2), pp. 57-62.
VANCOUVER
Moradi, A., Baei, M. T., Mollaamin, F. Interaction of alanine with lithium. I- the alanine–Li -n (H20) n (0–2) complexes. Journal of Physical & Theoretical Chemistry, 2007; 4(2): 57-62.
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