ArticleACS omega2026
The Role of the Electronic Structure during Protein Folding through Electron Density-Based Quantum Chemical Descriptors.
Article in ACS omega, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Authors and funding
4 authors.
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Abstract
One of the major challenges in protein folding is understanding the role that the electronic structure of proteins plays during their folding. We emphasize that the structural and dynamic properties of proteins are extremely important for understanding how their conformational changes occur during folding. However, since the electronic structure is intrinsically related to the atomic structure, further analysis of the electronic structure during folding may assist in the development of methods for predicting protein biological activity. In this study, we applied statistical sampling in molecular dynamics folding trajectories, and subsequent calculations of global and local quantum chemical molecular descriptors calculated by DFT-D3 and semiempirical quantum chemical methods for three fast-folding proteins (NTL9, BBA, and α3D). We observe an intriguing trend in the local hardness per residue (η
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