Antti Pihlajamäki, María Francisca Matus, Sami Malola, Hannu Häkkinen
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Abstract
Machine Learning for Nano-Bio Interfaces
In article number 2407046, Antti Pihlajamäki, María Francisca Matus, Sami Malola, and Hannu Häkkinen report a method based on graph theory and neural networks (GraphBNC) to predict atom-scale interactions between ligand-stabilized gold nanoclusters and proteins. The method uses dynamic data from molecular dynamics simulations, making GraphBNC particularly useful when empirical evidence is scarce.
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