Figure S 1: Chemical structure of BODIPY-cholesterol (BChol) and dehydroergosterol (DHE). A, structure of BODIPY-cholesterol with the fluorophore (green, with light green underlay to highlight the fluorescent group) at carbon 24 of the sterol side chain. B, structure of DHE. Differences to cholesterol are indicated in green and red; i.e., an extra methyl group and double bond in the alkyl side ...

CX (X = F, Cl, Br, I) and CE bonding (E = O, S, Se, Te) was investigated for a test set of 168 molecules using the local CX and CE stretching force constants k(a) calculated at the M06-2X/cc-pVTZ level of theory. The stretching force constants were used to derive a relative bond strength order (RBSO) parameter n. As alternative bond strength descriptors, bond dissociation energies (BDE) were ca...

Density functional theory (DFT) calculations have been performed on a number of Schiff base structures related to the retinal Schiff base in bacteriorhodopsin (BR). The proton affinity (PA) of the Schiff base group was calculated in species with different lengths of the conjugated double-bond system and at different cis/trans isomerization states. The results show that the length of the conjuga...