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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 7.

Figure 7.

The side chain Ile78 reoriented upon binding of toluene to T4 lysozyme L99A. (a) In the bound state the Ile78 side chain occupied one rotamer state (blue sticks), while the side chain showed partial occupancy of two rotamers (blue and green sticks) in the unbound state. (b) The ξ1 dihedral angle of Ile78 as a function of simulation time in the simulation of the interacting (state A, blue) and the noninteracting state (state B, green) and its distribution. The non-interacting state had to be sampled long enough to observe multiple transitions between the rotamers.