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(A) Simulation snapshot where 4 out of 6 CB[7] rings interact with the LYS and ARG in HSV-2. (B) CB[7] encapsulating an ARG at the top and a LYS at the bottom. (C) Solvent accessible surface area (SASA) calculated for different amino acids exposed on the surface of the HSV-2 gB. (D) Averages of MMGB-SA and Namd energy calculations on the last 20 ns.
