optimisation changes the site to which the water molecule binds, with respect to the
input. Since these changes highlight binding preferences, they are given detailed
attention in the current analysis. Examples are reported in Table 2, considering
types of changes which appeared more than once. The changes are denoted with
Table 2 Examples of changes occurring during optimization, highlighting the binding preferences of the water molecule
Reference
acronym
Input geometry
Output geometry
ch-1
1-d-r-ξ-αδ-1aq-O19-O23
1-d-r-ξ-αδ-1aq-O23
ch-2
1-d-r-ξ-αδ-1aq-O8
1-d-r-ξ-αδ-1aq-O14
ch-3
3-s-r-b-γε-1aq-O12
3-s-r-b-γε-1aq-O14
ch-4
3-s-w-η-γτ-1aq-O8
3-s-w-η-γτ-1aq-O23
ch-5
1-d-r-b-αδ-1aq-O8
1-d-r-b-αδ-1aq-O26
ch-6
3-d-w-η-τ-1aq-O8
3-d-w-η-τ-1aq-O8-O23
ch-7
3-d-w-ξ-1aq-O23
3-d-w-ξ-1aq-O8-O23
ch-8
3-d-r-ξ-ε-1aq-O26
3-d-r-ξ-ε-1aq-H27
ch-9
3-d-w-η-τ-1aq-O12
3-d-w-η-τ-1aq-H17
ch-10
3-d-w-ξ-τ-1aq-O10
3-d-w-ξ-τ-1aq-H16
ch-11
1-s-r-βδ-1aq-O8
1-s-r-βδ-1aq-O8-H27
ch-12
1-s-r-βδ-1aq-O26
1-s-r-βδ-1aq-O8-H27
ch-13
3-d-w-η-τ-1aq-O26
3-d-w-η-τ-1aq-O26-H16
ch-14
3-d-r-u-b-ε-1aq-O26
3-d-r-u-b-ε-1aq-O10-H27
ch-15
1-s-r-u-δ-1aq-O8-O26
1-s-r-u-βδ-1aq-O8-H27
ch-16
3-s-r-γε-1aq-O10-π1
3-s-r-γε-1aq-O10-H27
ch-17
3-s-w-η-γ-1aq-O10-O26
3-s-w-η-γ-1aq-O10-H27
ch-18
1-d-w-ξ-α-1aq-O10-O23
1-d-ξ-α-1aq-H16-O23
ch-19
1-d-w-η-α-1aq-O10-O23
1-d-w-η-α-1aq-H16-O23
ch-20
1-s-w-u-η-α-1aq-H15
1-s-w-u-η-α-1aq-H15-O26
ch-21
3-s-w-u-η-τ-1aq-H15
3-s-w-u-η-τ-1aq-H15-O23
ch-22
1-d-w-α-1aq-H16
1-d-w-α-1aq-H16-O23
ch-23
1-s-r-βδ-1aq-H27
1-s-r-βδ-1aq-O8-H27
ch-24
1-d-w-ξ-1aq-H27
1-d-w-ξ-1aq-O14-H27
ch-25
3-s-w-η-γ-1aq-H27
3-s-w-η-γ-1aq-O10-H27
ch-26
1-d-w-ξ-α-1aq-O12
1-d-w-α-1aq-O12
ch-27
1-d-r-b-αδ-1aq-O10-π1
1-d-r-ξ-αδ-1aq-O10’
ch-28
1-d-w-η-α-1aq-O10-O23
1-d-w-ξ-α-1aq-O12
ch-29
1-d-r-b-αδ-1aq-H17
1-d-r-αδ-1aq-H17-π1
ch-30
3-s-w-a-γτ-1aq-H16
3-s-w-γτ-1aq-H16-π1
ch-31
3-d-w-τ-1aq-H16-π1
3-d-w-ξ-τ-1aq-H16
ch-32
1-d-w-1aq-H17-π1
3-d-w-η-τ-1aq-H17’
ch-33
3-s-w-a-γτ-1aq-O12-π1
3-s-w-η-γτ-1aq-O12
ch-34
3-d-r-b-ε-1aq-O10-π1
3-d-r-ξ-ε-1aq-O10-H27
Adducts of Arzanol with Explicit Water Molecules …
291
input. Since these changes highlight binding preferences, they are given detailed
attention in the current analysis. Examples are reported in Table 2, considering
types of changes which appeared more than once. The changes are denoted with
Table 2 Examples of changes occurring during optimization, highlighting the binding preferences of the water molecule
Reference
acronym
Input geometry
Output geometry
ch-1
1-d-r-ξ-αδ-1aq-O19-O23
1-d-r-ξ-αδ-1aq-O23
ch-2
1-d-r-ξ-αδ-1aq-O8
1-d-r-ξ-αδ-1aq-O14
ch-3
3-s-r-b-γε-1aq-O12
3-s-r-b-γε-1aq-O14
ch-4
3-s-w-η-γτ-1aq-O8
3-s-w-η-γτ-1aq-O23
ch-5
1-d-r-b-αδ-1aq-O8
1-d-r-b-αδ-1aq-O26
ch-6
3-d-w-η-τ-1aq-O8
3-d-w-η-τ-1aq-O8-O23
ch-7
3-d-w-ξ-1aq-O23
3-d-w-ξ-1aq-O8-O23
ch-8
3-d-r-ξ-ε-1aq-O26
3-d-r-ξ-ε-1aq-H27
ch-9
3-d-w-η-τ-1aq-O12
3-d-w-η-τ-1aq-H17
ch-10
3-d-w-ξ-τ-1aq-O10
3-d-w-ξ-τ-1aq-H16
ch-11
1-s-r-βδ-1aq-O8
1-s-r-βδ-1aq-O8-H27
ch-12
1-s-r-βδ-1aq-O26
1-s-r-βδ-1aq-O8-H27
ch-13
3-d-w-η-τ-1aq-O26
3-d-w-η-τ-1aq-O26-H16
ch-14
3-d-r-u-b-ε-1aq-O26
3-d-r-u-b-ε-1aq-O10-H27
ch-15
1-s-r-u-δ-1aq-O8-O26
1-s-r-u-βδ-1aq-O8-H27
ch-16
3-s-r-γε-1aq-O10-π1
3-s-r-γε-1aq-O10-H27
ch-17
3-s-w-η-γ-1aq-O10-O26
3-s-w-η-γ-1aq-O10-H27
ch-18
1-d-w-ξ-α-1aq-O10-O23
1-d-ξ-α-1aq-H16-O23
ch-19
1-d-w-η-α-1aq-O10-O23
1-d-w-η-α-1aq-H16-O23
ch-20
1-s-w-u-η-α-1aq-H15
1-s-w-u-η-α-1aq-H15-O26
ch-21
3-s-w-u-η-τ-1aq-H15
3-s-w-u-η-τ-1aq-H15-O23
ch-22
1-d-w-α-1aq-H16
1-d-w-α-1aq-H16-O23
ch-23
1-s-r-βδ-1aq-H27
1-s-r-βδ-1aq-O8-H27
ch-24
1-d-w-ξ-1aq-H27
1-d-w-ξ-1aq-O14-H27
ch-25
3-s-w-η-γ-1aq-H27
3-s-w-η-γ-1aq-O10-H27
ch-26
1-d-w-ξ-α-1aq-O12
1-d-w-α-1aq-O12
ch-27
1-d-r-b-αδ-1aq-O10-π1
1-d-r-ξ-αδ-1aq-O10’
ch-28
1-d-w-η-α-1aq-O10-O23
1-d-w-ξ-α-1aq-O12
ch-29
1-d-r-b-αδ-1aq-H17
1-d-r-αδ-1aq-H17-π1
ch-30
3-s-w-a-γτ-1aq-H16
3-s-w-γτ-1aq-H16-π1
ch-31
3-d-w-τ-1aq-H16-π1
3-d-w-ξ-τ-1aq-H16
ch-32
1-d-w-1aq-H17-π1
3-d-w-η-τ-1aq-H17’
ch-33
3-s-w-a-γτ-1aq-O12-π1
3-s-w-η-γτ-1aq-O12
ch-34
3-d-r-b-ε-1aq-O10-π1
3-d-r-ξ-ε-1aq-O10-H27
Adducts of Arzanol with Explicit Water Molecules …
291