Free Energy of Membrane Pore Formation and Stability from Molecular Dynamics Simulations

To cite: Rivel, T. et al. Free Energy of Membrane Pore Formation and Stability from Molecular Dynamics Simulations. J. Chem. Inf. Model. 2025, 65, 2, 908–920. DOI: 10.1021/acs.jcim.4c01960 The dataset contains necessary input files for running molecular dynamics simulations using either of two collective variables (Full-Path or Rapid) for free energy estimation of pore formation and stability in lipid membranes. Refer to the publication for additional details.引用格式：Rivel T 等人. 基于分子动力学模拟的膜孔形成自由能与稳定性[J]. 化学信息与建模杂志（Journal of Chemical Information and Modeling）, 2025, 65, 2, 908–920. DOI: 10.1021/acs.jcim.4c01960 本数据集包含了利用两种集体变量（collective variables）——Full-Path与Rapid——开展脂质膜孔形成与稳定性自由能估算所需的全部分子动力学模拟输入文件，可任选其一完成相关模拟。更多详细信息请参阅该研究原文。