Figure 13.

Backbone hydrogen bonding between residues 9 and 12 for representative structures of (a) explicit SPC/E, (b) 3D-RISM-KH with hydrogen bonding and (c) 3D-RISM-KH without hydrogen bonding. Protein backbone drawn as a white tube, backbone atoms for residues 9 and 12 as spheres and side chains as sticks. Carbons are cyan, oxygens red, hydrogens black and nitrogens blue. Solvent density isosurfaces are shown at $g_{\text{O}}^{\text{UV}}=g_{\text{H}}^{\text{UV}}=3$ for both oxygen (red) and hydrogen (gray). Images made with VMD.⁷¹,⁷²