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

Ligorio, R.F.; Gehle, R.H.M.; Dos Santos, L.H.R.; Krawczuk, A.

doi:10.1107/S2052520625001088

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 4
Comparison of the principal components of polarizabilities obtained from GruPol and ab initio quantum calculations at the M06-HF/cc-pVDZ level of theory. Black points represent α₁₁, red points α₂₂ and blue points α₃₃. The solid line represents the ideal correspondence between the database and the quantum calculations.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 81| Part 2| April 2025|

https://doi.org/10.1107/S2052520625001088

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