 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 3]](pen5010fig3mag.jpg)
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Figure 3
(a) Differences in angle and magnitude of dipole moments as predicted by GruPol and ab initio quantum calculations at the M06/cc-pVDZ level. The vertical solid lines represent the median deviations, while the dashed lines show the mean deviations. (b) Individual dipole moment magnitudes for each of the 70 calculations, varying from zero to four NaCl units within the protein backbone. (c) Average dipole moments as a function of the number of ions, with solid lines indicating the linear regression. The case involving zero ions bound was calculated assuming the terminal zwitterion state, where all other ionizable residues are in their neutral form. |
![[Figure 3]](pen5010fig3.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
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