Abstract
The structural parameters of alanine zwitterion hydration in water were studied by means of the integral equation method in the framework of the 1D-RISM approximation. According to the calculations, ∼5.9 water molecules are located in the nearest environment of the COO-group, and the nearest environments of the NH3 + and CH3 groups contain ∼5.5 and ∼11.6 water molecules, respectively. The number of hydrogen bonds formed by the COO- and NH3 + groups is 4.3 and 2.4, respectively. The data obtained did not reveal hydrogen bonding of the nitrogen atom of the NH3 + group, whereas there is a possibility for hydrogen bonding of the methyl group with water molecules. No structuredness of water molecules near the CH fragment of the hydrophobic moiety was found.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1974–1978, September, 2013.
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Fedotova, M.V., Dmitrieva, O.A. Structural parameters of alanine zwitterion hydration from the data of the integral equation method in the RISM approximation. Russ Chem Bull 62, 1974–1978 (2013). https://doi.org/10.1007/s11172-013-0286-8
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DOI: https://doi.org/10.1007/s11172-013-0286-8