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. Author manuscript; available in PMC: 2020 Sep 15.
Published in final edited form as: J Chem Theory Comput. 2019 Apr 2;15(5):3288–3305. doi: 10.1021/acs.jctc.8b00955

Table 2.

All possible combinations of groups used for various gHBfix settings and their abbreviations. See Table 1 for atoms involved within each group.

gHBfix name Donors Acceptors
2-OH…nbO 2’-OH (sugar) nbO (phosphate)
2-OH…bO 2’-OH (sugar) bO (phosphate)
2-OH…O2 2’-OH (sugar) O2’ (sugar)
2-OH…O4 2’-OH (sugar) O4’ (sugar)
2-OH…N 2’-OH (sugar) N (base)
2-OH…O 2’-OH (sugar) O (base)
NH…N NH (base) N (base)
NH…O NH (base) O (base)
NH…O2 NH (base) O2’ (sugar)
NH…O4a NH (base) O4’ (sugar)
NH…bOa NH (base) bO (phosphate)
NH…nbOa NH (base) nbO (phosphate)
a

Not tested in this work.