THE TRANSITION-STATE IN THE ISOMERIZATION OF RHODOPSIN

We present an ab-initio molecular dynamics study of a model of the chr omophore of rhodopsin. The 11-cis to all-trans ground-state isomerizat ion of a retinylidene-ethylimine.HCl has been induced by applying an e xternal classical force field to the C10-C11-C12-C13 dihedral angle, i n addition to the ab-initio forces. By using this hybrid approach, we find that the transition state is characterized by a well-defined bond pattern along the chromophore and by a positive charge displacement. The relaxation of the chromophore is associated with propagation of a conjugation defect that transports the excess positive charge along th e backbone. (C) 1998 published by Elsevier Science B.V. All rights res erved.