Structural parameters of glycine zwitterion hydration from the data of the integral equation method in the RISM approach

摘要

The structural parameters of glycine zwitterion in water were studied by means of the integral equation method in the framework of the RISM approximation. According to calculations, five water molecules are located in the nearest environment of the -NH group, and two of them are the H-bonded with this group. At the same time, six water molecules are located in the nearest environment of the -COO- group, and three of them are the H-bonded with this group. The average number of water molecules in the first hydration shell of -CH2 group is four. It has been shown that the probability of hydrogen bond formation between water molecules and the hydrogen atom H1 of the -NH group is low, and there is no H-bonding between water molecules and the nitrogen atom the -NH group.