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Universal descriptors to predict interactions of inorganic nanoparticles with proteins

Biomimetic nanoparticles can form complexes with proteins. Structural descriptors have been identified to predict nanoparticle–protein complex formation and their interaction sites. These descriptors include geometrical and graph-theoretical molecular features that are universally applicable to all nanoscale macromolecules of both organic and inorganic chemistries.

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Fig. 1: Prediction of protein–NP interactions using protein–protein interaction information.


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This is a summary of: Cha, M. et al. Unifying structural descriptors for biological and bioinspired nanoscale complexes. Nat. Comput. Sci. (2022).

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Universal descriptors to predict interactions of inorganic nanoparticles with proteins. Nat Comput Sci 2, 294–295 (2022).

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