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. Author manuscript; available in PMC: 2017 Sep 1.
Published in final edited form as: J Phys Chem B. 2016 Jun 2;120(34):8743–8756. doi: 10.1021/acs.jpcb.6b01094

Figure 1.

Figure 1

Water structure on simple and complex surfaces. (a) Water clathrate cage around a methane molecule14. Optimal (b) and sub-optimal (c & d) water structure on a protein active site surface, illustrated using MD simulation snapshots of a part of streptavidin active-site. Red dashes in c & d indicate lost interactions that are maintained in optimal scenario.