📣 Help Shape the Future of UKRI's Gateway to Research (GtR)

We're improving UKRI's Gateway to Research and are seeking your input! If you would be interested in being interviewed about the improvements we're making and to have your say about how we can make GtR more user-friendly, impactful, and effective for the Research and Innovation community, please email gateway@ukri.org.

Shapeshifting Molecules

Lead Research Organisation: University of York
Department Name: Chemistry

Abstract

Different sequences of atoms give molecules with distinct shapes. This shape is key to a molecule's properties, e.g., its biological effect when binding proteins. Conventionally, the atomic sequence of a molecule is fixed. This proposal, however, investigates molecules that break free from this dogma. 'Shapeshifting' molecules adapt their atomic sequences to match their surroundings.

During this Early Career Fellowship, the project team and I will establish methods to control shapeshifting molecules. We will pioneer their applications in catalysis, drugs, and plastics. We expect to discover rare properties, such as plastics made from molecular networks that spontaneously tangle and untangle, making them uniquely strong and flexible. We will also answer open questions about how shapeshifting molecules adapt when they interact with other molecules, quantifying changes in their structures. This knowledge will allow us to make shapeshifting molecules that mould themselves to match complex biological targets implicated in disease.

By the end of the grant, we will have shown how shapeshifting molecules differ from conventional materials. We will have also demonstrated the first of their many possible applications in biology and soft materials. These fundamental, chemical advances establish a new research area that will have broad impacts in biochemistry, materials physics and engineering.

Publications

10 25 50
publication icon
Bismillah AN (2023) Control of dynamic sp3-C stereochemistry. in Nature chemistry

publication icon
Hussein BA (2024) Correlated shapeshifting and configurational isomerization. in Chemical science

publication icon
Ives R (2024) A guide to bullvalene stereodynamics in Chemical Science

Related Projects

Project Reference Relationship Related To Start End Award Value
EP/V040049/1 31/03/2022 31/12/2022 £1,194,270
EP/V040049/2 Transfer EP/V040049/1 01/01/2023 29/06/2025 £1,149,788
EP/V040049/3 Transfer EP/V040049/2 30/06/2025 30/03/2027 £483,446
 
Description Our research deals with shapeshifting molecules - structures where the bonds between atoms dynamically form and break, allowing the molecular structure to reconfigure. Our recently published work has categorised what types of 'shapes' can be obtained from these structures, which is relevant to designing molecules that bind to proteins (e.g., for use as drugs). We have also shown how the dynamic changes in bonding at the core of our molecules is influenced by the core contacting other structures through space.
Exploitation Route The rearranging core of our shapeshifting molecules could be used as a unique building block in drug discovery that can alter its shape to match a biological target.
Sectors Chemicals

Pharmaceuticals and Medical Biotechnology

 
Description Fluxionality-Induced Enantiomerisation in Ligand Design
Amount £1,740,139 (GBP)
Funding ID EP/Z00036X/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 09/2024 
End 09/2029
 
Title bullviso 
Description Bullviso is a code available through GitHub that generates all the permutations (isomers) of shapeshifting bullvalene molecules, enabling rapid computational modelling of isomer networks. 
Type Of Technology Software 
Year Produced 2024 
Open Source License? Yes  
Impact This software has only been released recently, so it is yet to be seen if it will be used by others. However, it is already being used within the PIs research group to speed up modelling of shapeshifting networks and better design target molecules and materials. 
URL https://gitlab.com/conorrankine/bullviso