ArticleActa crystallographica Section B, Structural science, crystal engineering and materials2025
Electric charge and salting in/out effects on glucagon's dipole moments and polarizabilities using the GruPol database.
Article in Acta crystallographica Section B, Structural science, crystal engineering and materials, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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Who cites it
1 citing paper in PubMed.
- Polarizabilities of Atoms in Molecules: Choice of the Partitioning Scheme and Applications for Secondary Interactions.Molecules (Basel, Switzerland) · 2025Article
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Authors and funding
4 authors.
Funding
Abstract
This work demonstrates the use of the GruPol database to predict the functional group dipole moments and polarizabilities of glucagon in the presence of NaCl, simulating an electric charge distribution on the protein's backbone. A new feature of the database allows for the inclusion of ions on the protein backbone, effectively simulating a protein salt and predicting the impact on electrical properties. Glucagon was selected as a proof-of-concept molecule due to its relatively small chain, which enabled benchmarking against quantum mechanical calculations. Firstly, we simulated 70 different ionic configurations, varying the number of Na
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