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
Congratulations to our final year students Allan Young (MSci), Amy Romaniuk (MSci), Jessica Padden (BSc Hons) and Sarah Christmas (BSc Hons), who all graduated today! Best wishes for the future from all of us in the group! A special mention this year goes to Allan Young who won the ICI Chemical and Polymers Group Andersonian Centenary […]
Congratulations to Dr Pim Frederix who passed is PhD viva examination today with an excellent viva. During his PhD studies, Pim practised a number of experimental and theoretical techniques in order to gain a strong insight into the self-assembly structures and mechanisms of peptide-based materials. Pim was our first student to take on the joint […]
For this years TuttleLab Retreat, a number of our students left the grey skies of Glasgow for their counterpart in Santander. The group enjoyed plenty of traditional Spanish seafood and cured meats, took in the sights of the town and even enjoyed an afternoon on the beach (honourable mention to Greg who, against the odds, […]
The ScotCHEM Computational Conference, hosted at the University of St. Andrews, was well-attended by the TuttleLab. Students Daniel, Pim Ivan and Greg all presented posters on their research, which were well-received.