Chemistry and molecular dynamics of peptides colloquium. School of Chemistry University of Leeds – 11.09.19

Chemistry and molecular dynamics of peptides colloquium.
School of Chemistry University of Leeds.
11.09.2019 Room: 1.53

15:00-15:45 Enzymatic manipulation of peptides to tackle the next generation therapeutic targets: Facilitating cyclisation of peptides and their membrane permeation
Wael Houssen, Institute of Medical Sciences, University of Aberdeen
15:45-16:00 Coffee break
16:00-16:45 Chemistry research with virtual reality: From speeding up molecular dynamics to reaction network discovery.
Robin Shannon, School of Chemistry University of Bristol and School of chemistry University of Leeds
16:45-17:30 Virtual Reality demonstration. Cyclising peptides with your own hands and more.

Abstracts

Enzymatic manipulation of peptides, to tackle the next generation therapeutic targets: Facilitating cyclisation of peptides and their membrane permeation
Dr Wael Houssen
Institute of Medical Sciences, University of Aberdeen

Recent advances in our understanding of disease biology have identified a set of challenging targets for drug discovery. One of these is the protein-protein interactions (PPIs) known to be implicated in many critical diseases that are as yet without an effective treatment option e.g. autoimmune disorders and cancer. Although biological drugs can interact with PPIs but they cannot penetrate cellular membranes because of their large size. There is currently a much growing evidence that cyclic and stapled peptides can modulate PPIs and thus hold a great promise in targeting intracellular PPIs for which the transformational potential is greatest. However, the challenges in their production at large scale and their poor cellular permeability have hampered the development of these remarkable compounds. In this talk, I will explain my insights in using synthetic biology, enzyme engineering and computational chemistry to address these challenges.

Chemistry research with virtual reality: From speeding up molecular dynamics to reaction network discovery.
Dr Robin Shannon
School of Chemistry University of Bristol and School of Chemistry, University of Leeds

With the release of the open source Narupa code (https://gitlab.com/intangiblerealities), it has become possible to interact with dynamical chemistry simulations in virtual reality. You can now submerge yourself into atomistic world where you can push and pull molecules and atoms with your own hands, steering molecular dynamics in a chosen direction. In this talk I will discuss two areas where Narupa is being used to aid or enable research in the general field of rare event simulation. In the first case I show how Narupa can aid the sampling of complex conformation changes, for example in the process of peptide cyclisation or nanotube permeation, in order to obtain quantitative thermodynamic information, and in the second case I will show some initial results where virtual reality and gamification are being used to explore reaction networks. After the talk you will be able to try VR chemistry yourself.

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