Reducing Molecular Search Spaces

Dr. Tell Tuttle of the Department of Pure and Applied Chemistry at the University of Strathclyde is using ARCHIE-WeSt in collaboration with experimental colleagues to explore molecular reactivity, nanoscale structure and molecular properties. To achieve these goals, Dr. Tuttle and his research apply a number of theoretical models.

Using coarse-grained molecular dynamics models, Dr. Tuttle’s group has been able to perform large-scale screening experiments in order screen the self-assembling properties of tripeptides and to subsequently direct experimental investigations. These systems have found widespread application in the stabilisation of emulsions in food products.

ARCHIE-WeSt has also allowed the use of all-atoms molecular dynamic simulations to improve the understanding of different self-assembling peptide amphiphiles and their formation mechanisms. The results obtained will help to develop designing rules for this kind of materials.

The high-performance parallelisation capabilities of ARCHIE-WeSt, non-equilibrium molecular dynamics simulations have provided significant insight into the binding properties of short peptides that can direct the formation of gold nanoparticles for use in biomedical imaging applications.

Quantum mechanical calculations have been used to develop a new model that can be used to predict the reducing ability of electron donors derived from simple organic molecules. This allows experimental work to be carefully guided, and has the potential to be used in a predictive manner when new electron donors are to be designed.

For more information about the project contact Dr Tell Tuttle (tell.tuttle@strath.ac.uk), Professor at the Department Pure and Applied Chemistry at the University of Strathclyde.

For a list of the research areas in which ARCHIE-WeSt users are active please click here.