<p>MM/GBSA binding free energy composition. Major contributions are highlighted in bold text. MM contributions: Molecular mechanics contributions represent the internal and intermolecular energies of the molecular system in a vacuum or in an explicit solvent. PB contributions: The Poisson-Boltzmann equation is used to represent solvation effects, particularly electrostatic solvation, utilizing an implicit solvent model. It is calculated as: ΔG = ΔGMM +ΔGPB. The Cluster Fracc. The column represents the percentage of time that the cluster is present in the entire 300 ns trajectory.</p>

MM/GBSA binding free energy composition. Major contributions are highlighted in bold text. MM contributions: Molecular mechanics contributions represent the internal and intermolecular energies of the molecular system in a vacuum or in an explicit solvent. PB contributions: The Poisson-Boltzmann equation is used to represent solvation effects, particularly electrostatic solvation, utilizing an implicit solvent model. It is calculated as: ΔG = ΔGMM +ΔGPB. The Cluster Fracc. The column represents the percentage of time that the cluster is present in the entire 300 ns trajectory.MM/GBSA结合自由能组成。主要贡献项以粗体文本标注。 分子力学（Molecular Mechanics, MM）贡献项：指真空或显式溶剂环境下分子体系的内部能量与分子间相互作用能量。 泊松-玻尔兹曼（Poisson-Boltzmann, PB）贡献项：采用隐式溶剂模型，通过泊松-玻尔兹曼方程描述溶剂化效应，尤其是静电溶剂化作用，其计算公式为：ΔG = ΔG_MM + ΔG_PB。 簇占比（Cluster Fracc.）：该列表示该簇在完整300纳秒（ns）轨迹中存在的时间占比。