Electric charge and salting in/out effects on glucagon's dipole moments and polarizabilities using the GruPol database.

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⁺ and Cl^- ions from zero to four NaCl moieties. Additionally, we investigated the effects of solvation under two distinct conditions:

SUBMITTER: Ligorio RF 

PROVIDER: S-EPMC11970118 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature