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. Author manuscript; available in PMC: 2011 Mar 9.
Published in final edited form as: J Chem Theory Comput. 2010 Mar 9;6(3):607–624. doi: 10.1021/ct900460m

Figure 12.

Figure 12

(a) Occupancies for internal backbone hydrogen bonding of protein-G for explicit, implicit and 3D-RISM-KH solvent models. Occupancies >100% indicate bifurcated hydrogen bonds. (b) 3D trace of Cα atoms for NMR structure (PDB ID: 1P7E) in white and final 3D-RISM-KH structure in cyan. Backbone atoms are shown for residues with hydrogen bonding that differs from explicit solvent simulation. Images are made with VMD.71,72