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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

Table 1.

Binding free energy ΔG° for the toluene/T4 lysozyme system.

EQ [kcal/mol] NEQ [kcal/mol] experimental [kcal/mol]
pose I (crystallographic pose) −4.6±0.1 −4.7±0.3 −5.52 ± 0.04
pose II −3.7±0.1 −3.7±0.1