Open and closed forms of the ionophore lasalocid free acid and free anion. Obtaining the most probable conformations using AM1 semi-empirical quantum mechanical calculations
Abstract
Open and closed conformations of both lasalocid free acid and lasalocid free anion are obtained through optimization processes using the AM1 program. These results are compared with structural information on the solid state and solutions in various solvents. Attention is focused on the opening–closure process of the ionophore.