Improved absolute configuration determination of complex molecules with VCD
All biological systems are three-dimensional and determining the exact configuration of the system is important for pharmaceutical applications and drug design. However, determining 3D-structures is complicated and difficult. Vibrational circular dichroism is a method using circular polarized light to see differences between different stereoisomers.
In comparison to other methods that determine stereochemistry, calculating VCD spectra is relatively easy since only electronic ground state calculations are performed. In practice, however, absolute configuration determination can be quite challenging due to floppy modes, solvent interactions, and other complications.
Dr. Mark Koenis recently obtained his doctoral degree in this field where he expanded application of VCD calculations to larger, biologic systems such as peptides containing multiple stereocenters and dynamic systems such as rotaxanes. He also provide computational, workflow and visual tools to help researchers with more confident assignment of the absolute stereochemistry.
After using AMS-DFTB to perform conformer searches of the system and DFT to optimize the obtained geometries, VCD- spectra were calculated and evaluated to obtain important information regarding the stereochemistry of the system.
Want to get started yourself with VCD-spectra calculations? Check out our video tutorial and manual!
