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The binding between amino acids and microplastics: a quantum chemistry study into the interactions of model systems and the prospect of extending to larger aggregates
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Computer modeling was used to study how amino acids, the building blocks of proteins, stick to small microplastic molecules, finding that hydrogen bonds and other chemical attractions drive this binding. The study also tested several computational methods to find faster ones suitable for studying larger, more realistic microplastic systems in future research.
We have used computational chemistry to study the interactions between selected amino acid (AA) and oligomeric microplastic (MP) models. The complexation is often characterized by hydrogen bonding, with the binding energies qualitatively correspond with the number of intermolecular hydrogen bonds. Indeed, strong AA–MP binding is quantitatively characterized by sizable non-dispersion contributions. In the binding of a larger real-world complex, hydrogen bonds and cation–aromatic interactions are also prominent. Assessment of low-cost methods shows that r 2 SCAN-D4/ma-def2-TZVPP and g-xTB provide good performance for their respective cost and may be suitable for a larger-scale study of related AA–MP systems.
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When a large batch of papers lands in the Atlas, we read through it and send a short write-up of what stood out.