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.

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News From the Lab

Alex’s Successful Defence!

Alex successfully defended his thesis on a cold Glasgow day in January. His thesis titled: “Extending Peptide Search Space and Self-Assembly Methods” was examined by Dr Antonia Mey, University of Edinburgh, and Dr David Palmer, University of Strathclyde. Alex used a mixture of molecular dynamics simulations and latterly, machine learning methods to explore the peptide […]

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Krystian Passes Viva!

Congratulations to krystian who successfully defended his thesis, titled “Elucidation of complex reaction mechanisms through the application of Density Functional Theory”. Krystian was examined by Dr. David Nelson (Strathclyde) and Prof. John Walton (St. Andrews). Krystian’s PhD defence follows a successful collaboration with the Murphy group in which Krystian was a valuable asset in ascertaining […]

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Hamish Captivates at the Carnegie Scholars Meeting 2022

Hamish recently presented his work at the 2022 meeting of Carnegie Scholars in Edinburgh last week. His talk, titled ‘Exploring the self-assembly of biomimetic materials for antimicrobial material discovery’, was well received. Joined by fellow Strathclyde Carnegie Scholars, Hamish got to enjoy presentations from other Scholars at varying stages of their postgraduate studies.

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The TuttleLab Goes Globe Trotting

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 […]

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