Quantum Mechanical Studies on the Crystallographic Model of Bathorhodopsin

Abstract

Seeing double: Quantum-mechanical refinement of the X-ray crystal structure of bathorhodopsin (see picture; before optimization green; optimized structure red) highlights the twisted geometry of the chromophore. Calculated Raman, UV/Vis, and CD spectral properties of this first intermediate of the rhodopsin visual cycle agree with those observed experimentally.