Computational analysis of altered one- and two-photon CD of sterols inside a protein binding pocket

Niemann Pick C2 (NPC2) is a small glycoprotein involved in cellular trafficking of cholesterol. Its dysfunction causes accumulation cholesterol the lysosomal organelles, hallmark type C disease. Therefore, understanding transport and mechanism that may result essential to understand occurrence this neurodegenerative Cholestatrienol (CTL) fluorescent sterol widely used as an alternative because its improved optical properties spectroscopy live-cell imaging. In paper, electronic circular dichroism (ECD) two-photon (TPCD) CTL within NPC2 binding pockets are simulated using response theory employing time-dependent density functional (TD-DFT). Moreover, explicit embedding method has been include effect protein residues water solvent calculating spectroscopic properties. both cases, alteration CD signal observed.