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 Marie-Pierre Dreanic after successfully defending her thesis titled “Computational Modelling of Enzyme Activity to Speed Up Biocatalyst Redesign”, after examination by Adrian Mulholland (Bristol) and David Palmer (Strathclyde) on Friday 1st June. Marie was a joint student between GSK and Strathclyde applying QM/MM calculations to allow the rational design of biocatalysts, by studying […]
Flo successfully passed his viva on the 22nd of January, defending his thesis titled “Studies on Organic Electron Donors and their Applications in Chemistry” after examination by Christine Willis (Bristol) and Glenn Burley (Strathclyde). Well done Flo all the best for the future!
Gary has today successfully passed his viva, defending his thesis titled “Tunable Soft Matter Through Peptide Self-Assembly” after examination by Alberto Saiani (Manchester) and Aaron Lau (Strathclyde) Gary has worked hard throughout his time at Strathclyde through both undergraduate and postgraduate. He has managed to achieve a number of significant papers and patents during his […]
After 3 and a half years Polly (Katie) Emery successfully defended her thesis titled “Experimental and Computational Studies on The Role of Single Electron Transfer in Selected Organic Reactions” after being examined by David Proctor (Manchester) and David Nelson (Strathclyde). Polly worked hard throughout her time at Strathclyde under the supervision of both Dr Tuttle […]