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. Author manuscript; available in PMC: 2019 Jun 12.
Published in final edited form as: J Chem Theory Comput. 2018 May 8;14(6):3279–3288. doi: 10.1021/acs.jctc.8b00031

Table 2.

Computed and Experimental Absolute Binding Free Energies (kcal/mol) for Benzene Using Different Algorithms.

backbone DOF ΔGbind
MD N,Cα,C constrained −9.93±0.15a
MD Cα constrained −9.45 ± 0.33a
MD free −5.85 ± 0.19
MC rigid −9.97 ± 0.42
MC CRA −6.82 ± 0.20
MC CRA+pivot −6.44 ± 0.22
Experimental −5.19 ± 0.16
a

Uncertainty calculated from a single simulation.