MM-PBSA free energy calculations and different Components of the binding free energy.

The data are averages of two independent 40 ns simulation with the corresponding standard deviations. All values are in kcal/mol. The polar term is the sum of Coulomb interaction energy (Eelec) and polar contribution to the solvation free energy (EPB). The nonpolar term consists of takes the van der Waals interaction energies (EvdW) and the nonpolar contribution to the solvation free energy (ESA).

本数据集的数据为两次独立的40纳秒（ns）模拟结果的平均值，并附带对应的标准差。所有数值的单位均为千卡每摩尔（kcal/mol）。极性项为库仑相互作用能（Eelec）与溶剂化自由能的极性贡献项（EPB）之和。非极性项包含范德华相互作用能（EvdW）与溶剂化自由能的非极性贡献项（ESA）。