Binding free energy of complexes between HDAC2 and seven carbamate derivative inhibitors based on 100-ns MD simulations and MM-PBSA calculations.

The entropic contributions were calculated using the quasi-harmonic (QH) approximation. All values are presented in kcal/mol.熵贡献（entropic contributions）采用准谐（quasi-harmonic, QH）近似进行计算，所有数值均以千卡每摩尔（kcal/mol）为单位呈现。