Smart materials
The research focus of Smart Material Group is on the development of functional materials for industrial, clinical, defence and environmental applications. The design of novel materials, including organic and inorganic polymers, relies heavily on molecular modelling and computational processes, chemo- and bioinformatics. We have pioneered a computational process for developing high affinity polymers which can act as adsorbents or catalysts. The process involves screening of virtual library of functional monomers against target compound and modelling of complex formation between them, as it takes place in real polymerisation or binding conditions. The computational approach permits:
- Selection of the best monomer for polymer formation, e.g. those possessing highest affinity for the analyte of interest;
- Mimicking specific polymerisation and re-binding conditions by modifying the dielectric constant of the medium and the atomic charges with the monomer/analyte models;
- Prediction of the relative specificity and affinity of resulting polymers.
