ISSN:
1573-935X
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The electronic structure and hydration of the complex of neurosporin with trivalent iron were studied by the CNDO/2 and Monte Carlo methods. The results of the calculation show that a small postive charge is localized on the iron atom. It was shown that the hydrate shell of the complex is asymmetric, especially in the region of ligand groups, each of which binds one molecule of water. The remaining polar groups of neurosporin, each binding one or two molecules of water, are very appreciably hydrate. The free energy of hydration of the complex and of its separate groups of atoms was evaluated. The predominance of the contribution of the polar groups of neurosporin to the free energy of hydration has been found, so that the specifics of its membrane action can be explained.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00534603
