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.
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.
People |
ORCID iD |
| Paul McGonigal (Principal Investigator / Fellow) |
Publications
Bismillah AN
(2023)
Control of dynamic sp3-C stereochemistry.
in Nature chemistry
Hussein BA
(2024)
Correlated shapeshifting and configurational isomerization.
in Chemical science
Ives R
(2024)
A guide to bullvalene stereodynamics
in Chemical Science
Saha P
(2024)
Geometry-controlled reactivity and dynamics in organic molecules
in Nature Synthesis
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 |