Research in the TuttleLab is focused on the concept of reducing molecular search spaces. The reduction of molecular search spaces involves the use of computational methodology to inform, focus and drive the direction of molecular research. The group works in close collaboration with experimental colleagues to ensure the results from our design work are able to be directly implemented in a practical laboratory. The process of reducing molecular search spaces involves three phases: (1) rationalising and understanding existing systems; (2) isolating the governing molecular processes; and (3) predicting new systems with enhanced/desirable properties and reactivities. A variety of different methods are used in pursuit of this goal, including ab initio, DFT, semi-empirical, MM, coarse grain and hybrid QM/MM methodologies.
News From the Lab
Over the last few months members of the TuttleLab have been presenting their work at conferences in Edinburgh, Southampton and Vancouver. Alex and Hamish travelled to Vancouver for WATOC 2022, the World Association of Theoretical and Computational Chemists triennial conference. Over the course of the week long conference both students attended lectures by renowned chemists […]
Two new PhD students and one Postdoc have joined the TuttleLab in 2020, 2021 and 2022. Hamish Swanson, is a Carnegie sponsored PhD student who will be looking at exploring peptoid self-assembly in conjunction with Dr K. H. Aaron Lau. Hamish joined the team in 2020. Ross Urquhart is a phd student who is looking […]
Three new PhD students have joined the TuttleLab in 2019. Alex van Teijlingen who will be looking at using AI to help reduce the molecular search space of larger peptide sequences; Robert Cordina who is looking at using molecular simulations to understand chocolate; and Krystian Kolodziejczak who is working to continue the successful collaboration with […]
Congratulations to Allan who successfully defended his PhD work and passed his viva with flying colours. His external examiner (Stuart Macgregor) and internal examiner (Marc Reid) both commented on the excellent contribution that Allan had made to the literature in understanding reaction mechanisms and applying density functional theory to challenging organic reactions. Allan’s thesis “Searching […]