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. 2021 Dec 7;6(50):34823–34831. doi: 10.1021/acsomega.1c05440

Figure 5.

Figure 5

(a) Atomic and (b) grid charge representations of SNase mutant V74K (PDB ID: 3RUZ). (a) Each atom is represented with a point model and colored according to the atomic charge (qatom) assigned by the Amber ff14SB force field.12 The side chain of K74 is highlighted with a stick and ball model and colored yellow. The crystal structure is displayed with the NewCartoon model by VMD.59 (b) Atomic charges are distributed over the grid with the B-spline interpolation algorithm, where the interpolation order equals 4. A 20 Å cubic box centralized at the side chain nitrogen of K74 is cropped. The grid charges inside the box are colored red. To make the plot clean, the sign is not displayed. The absolute values of grid charges (|qgrid|) are coupled with the radii of circles.