Hydration of GABA and of the GABA·ZN2+ complex: A Monte Carlo simulation study |
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Authors: | Andrzej Le Sawomir Grabowski |
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Institution: | Andrzej Le?,S?awomir Grabowski |
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Abstract: | With empirical and theoretical atom–atom potentials the GABA·nH2O, n = 25, 192 and GABA·Zn2+ · nH2O, n = 25, 50, 100 complexes are simulated at 298.15 K by the Monte Carlo technique. The results show that the carboxyl group of GABA coordinates six water molecules. Two geometries of the GABA·Zn2+ complex, corresponding to the “direct” and “through-water” interaction of Zn2+ with the carboxyl group of GABA were found. For the latter interaction a GABA·Zn2+ · 6H2O complex was found whereas the hydration of the former interaction leads to a GABA·Zn2+ · 5H2O complex. Here the carboxyl group of GABA displaces only one water molecule in the first hydration shell of Zn2+. Energetically the “direct” and “through-water” geometries seem to be competitive, the former being slightly favored. |
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