Ab initio study of the hydration of the glycine zwitterion
- 1 January 1988
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 84 (11) , 1789-1792
- https://doi.org/10.1039/f29888401789
Abstract
Optimized intermolecular geometries and the corresponding energies of glycine zwitterion hydration sites have been evaluated using ab initio calculations with minimal basis sets and compared with the results of the CNDO/2 method. The first hydration shell of the glycine zwitterion is predicted to consist of five water molecules interacting strongly with the solute.This publication has 2 references indexed in Scilit:
- The influence of hydration on the rotational barriers of glycineMonatshefte für Chemie / Chemical Monthly, 1987
- Monte Carlo Computer Simulation of the Aqueous Hydration of the Glycine Zwitterion at 25°CJournal of Biomolecular Structure and Dynamics, 1984