Anti-Bacterial Agents; Calcimycin; Calcium; Lipids; Models, Molecular; Molecular Conformation; Water
Abstract :
[en] A possible conformation of the complex formed by one calcium ion and two molecules of the ionophore A23187 at a simulated lipid--water interface was predicted by a variant method for conformational analysis. This method takes into account, in addition to the Van der Waals energy, electrostatic interaction, and torsional potential, the alteration of electrostatic forces attributable to changes in dielectric constant at the interface and the transfer energy for each part of the complex as it moves through the lipid-water interface. The most probable conformer was characterized by a two-fold axial symmetry that was maintained during transition to the hydrophobic bulk conformation. Minor changes in the interfacial structure were sufficient to achieve the configuration characteristic of the hydrophobic bulk phase.
Disciplines :
Biochemistry, biophysics & molecular biology
Author, co-author :
Brasseur, Robert ; Université de Liège - ULiège > Chimie et bio-industries > Centre de Bio. Fond. - Section de Biophysique moléc. numér.
Deleers, M.
Malaisse, W. J.
Ruysschaert, J. M.
Language :
English
Title :
Conformational analysis of the calcium--A23187 complex at a lipid--water interface.
Publication date :
1982
Journal title :
Proceedings of the National Academy of Sciences of the United States of America
ISSN :
0027-8424
eISSN :
1091-6490
Publisher :
National Academy of Sciences, Washington, United States - District of Columbia