Computational Molecular Modelling

Produced in 2015, these materials describe work being carried out into computational molecular modelling and its use in the discovery and development of antimalarial drugs. The video clips provide an insight into the process of drug discovery and the virtual screening of molecules against target proteins. This screening, called molecular docking, allows the synthesis of prospective drug molecules to be efficient and focussed. Students are also directed to a free-to-use on-line molecular modelling web site developed by the University of Liverpool. Students are able to explore molecular structures and interrogate features such as bond lengths, angles and charge distribution. Curriculum links include: Post-16 chemistry These materials will help post-16 students to develop their understanding of molecules, their structures and interactions. Topics that can be addressed include: • Working scientifically • Bonding and forces acting between molecules • Structure and shapes of molecules • Connection between drug activity and molecular shape • Pharmaceutical synthesis and the development of new therapies • Respiration: electron transport chain Post-16 biology • Working scientifically • Biomolecules, in particular amino acid and protein structures • Protein-ligand interactions • Processes in drug development • As a context for understanding the electron transport chain • Consideration of malaria