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simulated-tempering

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prifabiojorge / permeability-calculations-using-the-ISD-model

Processed-data reproducibility package for ST-eUS/WHAM/Hummer/ISD analysis of CNFD passive permeation across a model lipid bilayer.

reproducible-research molecular-dynamics free-energy gromacs umbrella-sampling membrane-permeability simulated-tempering inhomogeneous-solubility-diffusion naphthoquinone

Updated Jul 15, 2026
Python

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