self-sorting outcomes and topology maps in cage-like molecules
Using accessible topology maps
These were introduced based on our coarse-grained model here: Systematic exploration of accessible topologies of cage molecules via minimalistic models, Chemical Science, 2023, 10.1039/D3SC03991A
Based on building block properties, we have defined accessible topology maps, which give an idea of what cage topology you are likely to get after self-assembly:
This is a simple interface where you can map the angles and building block connectivities of interest to stable topologies.
This covers ditopic + tritopic, ditopic + tetratopic and tritopic + tetratopic cage topologies.
Go to Notion link: topology selection dataset v0.0.4
Go to GitHub repository with structure and self-sort images: CGModel repositories
Plans for a web app:
This setup was organised relatively quickly. However, the computational models used in this research are so cheap that on-the-fly calculations are possible in a web backend. This would allow users to supply their inputs and have the models run immediately.
Topology and angle request form:
I will continue to update the self-sort maps and the models that are part of them as we progress through this work. For now, if you are interested in any particular topologies, you can send this request here: