WP3: Optical spectroscopy and ab initio calculations

To get a molecule on the market as a drug, it is important to know exactly how it looks. When our colleagues in WP2 make the molecules, they have a pretty good idea about this. But there is one well-known problem; the molecules are identical with one exception, they are mirror images of each other. These two almost identical molecules can have very different effect on your body. In an extreme case; one can save your life while the other can kill you.

To distinguish these two mirror molecules, exotic types of spectroscopies such as Raman Optical Activity (ROA) and Vibrational Circular Dichroism (VCD) are used. To investigate molecules with these techniques, there is a need for both computational and experimental expertise and this expertise is found in WP3. The job is mainly done behind the computer calculating properties before comparing with experimental measurements.