Relative free-energy differences (ΔG) of the SD or MD simulations for the 32 sugars with respect to the reference state in vacuum (SUG<sub>vac</sub>) or water (SUG<sub>water</sub>) and their calculated relative free energies of solvation (ΔΔG<sub>solv</sub>) in kJ/mol.
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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.
创建时间：
2014-12-11
