What is it about?
Cages are chemical structures that can hold or sense other molecules. However, their design is challenging because they can be made from a vast number of different building blocks, making it impossible to test all of these combinations. This paper introduces a way to study cages using toy models as cheap initial sketches to help researchers decide if their design is worth pursuing further. This approach saves time and money by identifying the best starting point for a cage design.
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Why is it important?
Nature performs complex processes using molecules that have evolved over many, many years. Chemists are working to design cage molecules that can be applied to problems facing us today. As computational chemists, we aim to assist in this process, but the cost of modelling these complex systems is becoming too high. Therefore, we developed these toy models to help bridge the gap from initial designs to final experimental tests. The software we have developed in this paper makes all of this possible and allows for future studies in this field.
Perspectives
In this first instance, we show that our approach works for relatively simple and well-known examples. Ultimately, this is a stepping stone towards more complicated cage structures that we will tackle in the future.
Dr Andrew Tarzia
Politecnico di Torino
Read the Original
This page is a summary of: Systematic exploration of accessible topologies of cage molecules via minimalistic models, Chemical Science, January 2023, Royal Society of Chemistry,
DOI: 10.1039/d3sc03991a.
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