Fig. 4.

Electrostatic potential calculated from the equilibrated MD simulation on the surface of CAL-B in a vacuum, b BAGUA-BF₄, c MCGUA-NO₃, and d in water. The unit for the electrostatic potential is in kV e. The protein has been kept in the same orientation in all four cases. The electrostatic potential calculation in b to d has involved consideration of the entire solvent. A decreasing pattern for the electrostatic potential can be seen from a to d. Reprinted with permission from Klahn et al. 2011. Copyright 2011 Royal Society of Chemistry