Physics&Chemistry Graduate Thesis

A long-standing challenge in modelling metal-containing systems via molecular mechanics tools is to rapidly define the properties of metallic centres. This project optimises the functionality of dummy-atom metallic models, by providing a time-saving software to determine the stability of organometallic systems. The software is tested on a metallopeptide model of a human carbonic anhydrase and an artificial siderophore. Results on the first system show the stability of the structure obtained with the dummy atom approach and the agreement with experimental data. No binding affinity is found for the second system suggesting the proposed geometry is implausible in accordance with the bibliography. The results show potential applicability of the software in drug discovery.

@CaDAS (Private Repository at the moment)