. Author manuscript; available in PMC: 2019 Jul 10.

Published in final edited form as: J Chem Theory Comput. 2018 Jun 22;14(7):3621–3632. doi: 10.1021/acs.jctc.8b00318

Table 2.

Derivatives of the binding free energies of host OA with the six training-set guest molecules with respect to the Lennard-Jones parameters of the TIP3P OW atom type (σ_ow, ε_OW). Results are shown for the first rounds of adjustment (see text).

Guest

\frac{\partial Δ G °}{\partial σ_{ow}}

\frac{\partial Δ G °}{\partial ε_{ow}}

19.2

59.2

21.3

65.0

21.1

57.9

28.5

77.9

19.6

58.7

23.9

68.0

∂ΔG°/∂σ_ow: kcal/(mol·Å); ∂ΔG°/∂ε_ow: unitless.