The general focus of the group is the study of the effects of solvent and cosolvents on the structure and dynamics of biomolecules in solution. Our main tool is molecular dynamics simulations which are used to provide atomic level detail concerning the properties of these molecules. In particular, we are attempting to:
- extend the application of computer simulations to more physiologically relevant conditions;
- characterize the denatured state of proteins as produced by different cosolvents (denaturants); and
- to understand the interactions between peptides and proteins in solution.
Major areas of current interest include:
- Improved force field parameters
- Kirkwood-Buff Theory
- Peptide Aggregation
- Modelling Biomolecule and Nanoparticle Complexes
Subject area: Physical Chemistry
Research Specialities
- Materials
- Supramolecular/Nanochemistry
- Theoretical
