Mr Ian Rogers receives the South African Chemical Institute (SACI) award

22 Nov 2016
22 Nov 2016

As a SACI Post-Graduate Awardee, Mr Rogers was nominated as a young innovative chemist and is the University of Cape Town recipient. 

The recipients of the award should be considered as being “young innovative chemists”. The characteristics of such a person are: Innovation, Independence, Enterprise. This award is made to students engaged in research towards an MSc or PhD degree at a University, or a MTech or DTech degree at a University of Technology. The number of medals awarded shall not exceed five per annum, and the awards are limited to one per institution.

Ian Roger's PhD Thesis Title is Measuring the effects of reaction coordinate and electronic treatments in the QM/MM reaction dynamics of Trypanosoma cruzi trans-Sialidase.            

Ian Rogers has BSc, BSc (Hons) and MSc degrees from the University of Cape Town. His majors in Chemistry and Biochemistry sparked his interest in applying scientific computing methods to problems at the interface of chemical reactivity and biology.

Ian Rogers’ thesis investigates the predictive value as well as the limits of the state-of-the-art computational methods possible in enzymology. The specific focus of his thesis is computational reaction dynamics methods (FEARCF) developed in the laboratory of Professor Kevin Naidoo. He achieves this through a systematic exploration of the enzymatic mechanism of Trypanosoma cruzi trans-sialidase. The enzyme’s catalytic reaction mechanisms are assessed within the framework of transition state theory, the discovery of transition state structures, and the description of drivers of selectivity. A detailed analyses of multidimensional free energy reaction profiles and the underpinning sampling has been performed on a complex enzyme system. This resulted in a novel chemical insight into the catalytic mechanism and the reaction selectivity of the glycosyltransferase. Ian makes a valuable technical innovation by the parallelization of FEARCF ab initio quantum reaction dynamics calculations. In so doing this work has facilitated the accurate computations of enzyme reactions.

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