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Dr James Platts  -  BSc (Hons) PhD


  • Theoretical studies of non-covalent interactions, including hydrogen bonding and π-stacking, and their role in biological and drug molecules
  • Molecular properties to describe and predict and inter- and intramolecular interactions
  • Prediction of solvation and transport of pharmaceutical and industrial compounds
  • Theoretical investigation of chemical bonding and reactivity in organic and inorganic compounds

We employ theoretical and computational methods to study and predict a range of chemically and biologically important phenomena, with a general focus on intermolecular interactions such as hydrogen bonding, solvation, and molecular recognition.

In one area, we use ab initio and DFT methods to monitor non-bonded interactions, including hydrogen bonding and π-stacking, in DNA and proteins and their complexes with drugs. An important class of molecules are metal-based drugs such as cisplatin, which bind to and disrupt DNA, and hence prevent replication. The figure below illustrates binding of cisplatin to a fragment of DNA, highlighting the distortion of the regular double helix caused by the drug. Quantifying and predicting this binding and the effects of metal and ligand structure, in order to discover more effective drugs with fewer side-effects, is an ongoing avenue of research.


Surface properties of molecules determine interactions with their environment, and hence such important properties as solvation and molecular recognition. We are exploring their use as predictors of solvation, biological transport, and activity, again with an interest in metallodrugs.

Collaborations with several synthetic groups in Cardiff involves theoretical study of a variety of organic and inorganic species, using a range of methods. Below are shown the highest occupied and lowest unoccupied molecular orbitals of a dicobalt molecule that has an unusual “singlet diradical” character, rather than the expected Co—Co bond.