화학공학소재연구정보센터
Journal of the American Chemical Society, Vol.121, No.51, 12177-12183, 1999
An excited state density functional theory study of the rhodopsin chromophore
Using a recently developed scheme for performing, within density functional theory, molecular dynamics and geometry optimization for fairly large systems in the first excited singlet state, we have studied the structure and energy changes that the rhodopsin chromophore undergoes during the photoisomerization from 11-cis to all-trans. We discuss the effects df relevant parts of the protein environment close to the chromophore on the isomerization barrier;md on the chromophore structure.