STRUCTURE AND DYNAMICS OF THE IONOPHORE LASALOCID - A MULTI-COMPUTATIONAL STUDY .1. GASEOUS STATE

Explorations of the conformational space of the ionophore lasalocid us ing a Monte-Carlo procedure, allowed the classification of the ionopho re conformations into groups that differ in their hydrogen bonding sys tems. Semiempirical quantum calculations AM1 support these results, pa rticularly those concerning the chelation systems. This conformational study was extended by some experiments involving rotations around the C-C bonds and by molecular dynamics simulations in the gas phase, to obtain open and totally unfolded conformations. The results confirm th at lasalocid has a high degree of flexibility.