Relative free-energy differences (ΔG) of the SD or MD simulations for the 32 sugars with respect to the reference state in vacuum (SUGvac) or water (SUGwater) and their calculated relative free energies of solvation (ΔΔGsolv) in kJ/mol.

The digits ‘2’ or ‘4’ of the improper dihedral code in this table corresponds to the improper dihedral type code listed in the IMPDIHEDRAL-block of the SUG-topology (S1 Table). Note that the sequence of the digits ‘2’ and ‘4’ follows the improper dihedral angles of the sugar according to Fig. 2A.Relative free-energy differences (ΔG) of the SD or MD simulations for the 32 sugars with respect to the reference state in vacuum (SUGvac) or water (SUGwater) and their calculated relative free energies of solvation (ΔΔGsolv) in kJ/mol.

本表格中的非固有二面角（improper dihedral）编码采用数字‘2’或‘4’，该编码对应于SUG拓扑文件（SUG-topology）的IMPDIHEDRAL模块（附表S1）中所列的非固有二面角类型编码。请注意，数字‘2’与‘4’的排列顺序遵循图2A中所示的糖的非固有二面角顺序。本数据集涵盖32种糖在真空参考态（SUGvac）或水相参考态（SUGwater）下，经SD或MD模拟得到的相对自由能差（ΔG），以及以kJ/mol为单位的计算所得相对溶剂化自由能差（ΔΔGsolv）。