According to professors Wybren Jan Buma (Molecular Photonics) and Lucas Visscher (Theoretical Chemistry) the new tool will considerably speed up and enhance the determination of the spatial structure of crucial chiral molecules. This is, among others, of importance for the development of medicines.
The professors expect to realise this enhancement by integrating spectroscopic methods (Buma's expertise) with theoretical modelling of molecules (Visscher's expertise). The aim of the public-private partnership with the companies involved is to make the tool accessible for application in industry.
Industrial relevance of chirality
In many cases the chirality of molecules (their "left- or "right-handedness") is decisive for their chemical and biological activity.
Determination of the exact spatial structure is therefore crucial, in particular for the development of medicines. In this field regulatory bodies are tightening the requirements for the chiral purity of the substances used.
Determination of this purity requires spectroscopic techniques that measure the vibrational optical activity of chiral molecules. These are, however, not yet applicable in an industrial setting. A lot of effort is needed to get meaningful results and only small molecules can be studied.
Building on basic research
The last few years basic research has shown that determination of chirality can be speeded up considerably if the spectroscopy methods are skilfully combined with theoretical modelling of the molecules. This enables the analysis of far larger molecules.
Recent research of the Amsterdam theoretical chemist Paul Nicu, funded through a VENI grant of the Netherlands Organisation for Scientific Research NWO, has shown that the required quantummechanical calculations can accelerated by one to two order of magnitudes. Instead of several days these calculations now require only hours or, in some cases, even less than an hour.
Nicu is closely involved with the new NCI project that will bring the new theoretical and experimental methods to the market. Implementation of new theoretical expressions will furthermore enable the use of so-called resonance-enhanced techniques. These were developed by Laurence A. Nafie of Syracuse University, who also acts as Chief Technological Officer of BioTools, Inc. and were further enhanced by the Molecular Photonics group at HIMS.
About the companies involved
Scientific Computing & Modelling N.V. is a scientific software company focussing on simulating materials at the level of atoms. The company started in 1995 as spin-off of the VU University Amsterdam.BioTools, Inc., founded in 2001, is the leading company in equipment for the measurement of vibrational circular dichroism and Raman optical activity.
About the Fund New Chemical Innovations (NCI)
With the Fund NCI the Netherlands Organisation for Scientific Research NWO contributes to stimulating public-private partnership programmes in the Chemistry "Topsector", as was established in the Innovatiecontract 2012-2016. The Fund NCI is a flexible instrument that promotes co-operation and knowledge transfer between knowledge institutes and companies.