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
Our recent work with the Ulijn groups on the use of computational methods to reduce the search space for new tripeptide hydrogelators has been featured on the cover of nature chemistry and has been the topic of a Nature Chemistry News and Views piece by Ehud Gazit. Peptides are the building blocks of living […]
Our work with the Kerr group on understanding the mechanism behind the Ir-based deuteration catalysts has been chosen as the inside cover of Advanced Synthesis and Catalysis. You can read about the specifics of the reaction here. Importantly, this work lays the foundation for a large number of studies where we have utilised our understanding of the […]
Ivan and Ines are doing their PhD as part of a European Initial Training Network (Marie Curie Actions) called SMARTNET (Soft Materials Advanced Training NETwork). Within the SMARTNET they collaborate with five academic and two industrial partners from UK, the Netherlands, France and Spain. The aim is to improve the training of early state researchers […]
Welcome to new PhD student Mark Allison, who joins the group under the joint supervision of John Murphy. Mark’s project will use a combination of computational theory and experimental work to assist in the development of novel organic super electron donors. We also welcome our new final year students Emma Matthews and Robbie Campbell, who will both […]