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. Author manuscript; available in PMC: 2022 May 6.
Published in final edited form as: J Phys Chem B. 2021 Apr 27;125(17):4241–4261. doi: 10.1021/acs.jpcb.0c10263

Figure 14.

Figure 14.

In the HSP90 system, water molecules got trapped in the binding site when the ligand appeared quickly during NEQ transitions as well as in intermediate λ windows in the EQ approach. HSP90 is shown in green, ligand in yellow sticks and water molecules are depicted as spheres.