Table 1.

QM and MM Water Interaction Energies before and after MCSA fitting. E denotes energy and D denotes distance of the water molecule closest atom to the donor or acceptor atom in the molecule. See figure 3c for orientation of water molecule relative to their host atoms.

Type	${\mathit{E}}_{\mathit{i}\mathit{n}\mathit{t}}^{\mathit{Q}\mathit{M}}$	${\mathit{E}}_{\mathit{i}\mathit{n}\mathit{t}}^{\mathit{M}\mathit{M}\_\mathit{i}\mathit{n}\mathit{i}\mathit{t}}$	${\mathit{E}}_{\mathit{i}\mathit{n}\mathit{t}}^{\mathit{M}\mathit{M}\_\mathit{o}\mathit{p}\mathit{t}}$	${\Delta \mathit{E}}_{\mathit{i}\mathit{n}\mathit{t}}^{\mathit{M}{\mathit{M}}_{\mathit{i}\mathit{n}\mathit{i}\mathit{t}}\mathbf{ }-\mathbf{ }\mathit{Q}\mathit{M}}\mathbf{ }$	${\Delta \mathit{E}}_{\mathit{i}\mathit{n}\mathit{t}}^{\mathit{M}{\mathit{M}}_{\mathit{o}\mathit{p}\mathit{t}}\mathbf{ }-\mathbf{ }\mathit{Q}\mathit{M}}$	${\mathit{D}}_{\mathit{i}\mathit{n}\mathit{t}}^{\mathit{Q}\mathit{M}}$	${\mathit{D}}_{\mathit{i}\mathit{n}\mathit{t}}^{\mathit{M}{\mathit{M}}_{\mathit{i}\mathit{n}\mathit{i}\mathit{t}}}$	${\mathit{D}}_{\mathit{i}\mathit{n}\mathit{t}}^{\mathit{M}\mathit{M}\_\mathit{o}\mathit{p}\mathit{t}}$	${\Delta \mathit{D}}_{\mathit{i}\mathit{n}\mathit{t}}^{\mathit{M}{\mathit{M}}_{\mathit{i}\mathit{n}\mathit{i}\mathit{t}}\mathbf{ }-\mathbf{ }\mathit{Q}\mathit{M}}\mathbf{ }$	${\Delta \mathit{D}}_{\mathit{i}\mathit{n}\mathit{t}}^{\mathit{M}{\mathit{M}}_{\mathit{o}\mathit{p}\mathit{t}}\mathbf{ }-\mathbf{ }\mathit{Q}\mathit{M}}$
O1_WAT	−5.61	−5.87	−5.66	−0.26	−0.05	2.10	1.83	1.81	−0.27	−0.29
O2_WAT	−4.37	−3.80	−4.18	0.57	0.18	2.12	1.86	1.83	−0.26	−0.29
N1_WAT	−0.84	−1.96	−1.60	−1.12	−0.76	3.99	3.42	3.5	−0.57	−0.49
H1_WAT	−2.02	−2.25	−1.08	−0.22	0.94	3.34	3.12	3.29	−0.22	−0.05
N2_WAT	−3.73	−2.55	−4.02	1.18	−0.29	2.27	2.05	1.98	−0.22	−0.29
H5_WAT	−6.50	−8.11	−6.75	−1.61	−0.25	2.02	1.80	1.84	−0.22	−0.18
RMSE				0.97	0.52