Replication Data for: Guest binding mechanism of polycyclic aromatic hydrocar...

The dataset contains molecular dynamics, metadynamics simulation data and density functional theory calculations data for a computational study on modeling binding of polycyclic...本数据集包含用于多环（polycyclic）结合建模计算研究的分子动力学（Molecular Dynamics）、元动力学（Metadynamics）模拟数据，以及密度泛函理论（Density Functional Theory）计算数据。