MD Simulation data, results and scripts for "Simulating the Skin Permeation Process of Ionizable Molecules"
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资源简介：
Input and output data from MD simulations in the "Simulating the Skin Permeation Process of Ionizable Molecules" article. The data of the uncharged permeants were already published in Lundborg et al. Skin permeability prediction with MD simulation sampling spatial and alchemical reaction coordinates. Biophys. J. 2022, 121, 3837-3849. Also includes scripts to rerun the analyses.
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Zenodo创建时间：
2024-04-26
