Gibbs free binding energy values obtained via MM/PBSA calculations

The table presents the Gibbs free binding energy (ΔG) values, estimated using the Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) method. The calculations were performed on a set of 8,000 frames, extracted at 10 ps intervals from a 1 μs molecular dynamics trajectory, starting from 0.2 μs, related to complexes formed by the mTOR receptor and its respective ligands. All energy values are expressed in kilocalories per mole (kcal/mol) and represent "means ± standard deviation" derived from the trajectory analysis.

本表格呈现了通过分子力学/泊松-玻尔兹曼表面积（Molecular Mechanics/Poisson-Boltzmann Surface Area，MM/PBSA）方法估算得到的吉布斯自由结合能（ΔG）数值。相关计算基于8000个轨迹帧展开，这些帧从一条时长1微秒的分子动力学轨迹中以10皮秒的间隔提取，提取起始于0.2微秒时刻，对应靶点为mTOR受体与其对应配体形成的复合物。所有能量数值均以千卡每摩尔（kcal/mol）为单位，代表通过轨迹分析得到的“平均值±标准偏差”。