Skip to main content
. 2017 Oct 31;7:14428. doi: 10.1038/s41598-017-14560-0

Table 2.

Configurational entropy change upon binding of phosphodiester-linked (2), 1,2,3-triazole-linked (3) and carbamate-linked (4) derivatives to human ST6Gal I.

Cpd ΔSconf (kcal/mol/K)a −TΔSconf (kcal/mol)b
(R)-2 −0.125 ± 0.009 37 ± 3
(S)-2 −0.14 ± 0.02 41 ± 6
(R)-3 −0.08 ± 0.01 23 ± 4
(S)-3 −0.09 ± 0.01 27 ± 4
(R)-4 −0.067 ± 0.007 20 ± 2
(S)-4 −0.09 ± 0.02 25 ± 6

aArithmetic mean ΔSconf ± standard error of the mean (SEM) obtained from triplicate simulations of each compound. bArithmetic mean ΔSconf multiplied by −298.15 K ± SEM obtained from triplicate simulations of each compound.