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. Author manuscript; available in PMC: 2017 Jan 6.
Published in final edited form as: J Med Chem. 2016 Aug 17;59(23):10383–10399. doi: 10.1021/acs.jmedchem.6b00399

Figure 11.

Figure 11

Snapshots of MixMD simulations of thermolysin in 50% w/w isopropanol and water. (A) When using Barril’s original isopropanol parameters,33 the solvent separated into two phases after a few nanoseconds of simulation time. This behavior is unrealistic because isopropanol and water are completely miscible. (B) The same simulation using OPLS parameters77 for the isopropanol molecules resulted in both solvents remaining well-distributed for the entire simulation time. This is Figure 1 of reference 51.