Source molecular simulation data for calculating energy and friction profiles and permeability coefficients through model lipid membranes

<p>Energy files from GROMACS molecular dynamics simulations with enhanced free energy sampling contain time-dependent evolution of the free energy profiles and friction profiles (and other energies and simulation properties) that were used for calculating permeability coefficients in the publication https://www.biorxiv.org/content/10.1101/2021.07.16.452599v1</p> <p>Simulation system contains a lipid POPC or DPPC bilayer with a varying amount of cholesterol (specified as mol% in the file name). Hydrophobic level of the permeating particle is specified as &quot;level-I&quot;, &quot;level-II&quot; etc. When unspecified in the file name, the particle is hydrophobic level &quot;III&quot;. Lipids D-C14-PC denote PC lipids with both tails monounsaturated of length 14 carbon atoms. DOPC is equivalent to D-C18-PC. (Detailed description in the publication)</p> <p>Adaptive Weighted Histogram (AWH) method was used to sample the free energy profile of translocating small molecule through the lipid bilayer.</p> <p>GROMACS tool `gmx awh` reads the files and provides the described profiles.</p> <p>Files were generated by GROMACS `mdrun` simulation engine version 2019.3.</p> <p>&nbsp;</p> <p>Coarse-grained MARTINI 3.0 model was used for modeling the biomolecular interactions.</p> <p>Scripts to perform the simulations and the files with initial configurations and simulation settings are stored in a public GitHub repository depozited on Zenodo.org: <a href="https://doi.org/10.5281/zenodo.5082249">https://doi.org/10.5281/zenodo.5082249</a>.</p> <p>&nbsp;</p> <p>Abraham, M. J. et al. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1&ndash;2, 19&ndash;25 (2015).</p> <p>Lindahl, V., Lidmar, J. &amp; Hess, B. Accelerated weight histogram method for exploring free energy landscapes. J. Chem. Phys. 141, 044110 (2014).</p> <p>Souza, P. C. T. et al. Martini 3: a general purpose force field for coarse-grained molecular dynamics. Nat. Methods 18, 382&ndash;388 (2021).</p> <p>Melcr, J. Git repository with analysis scripts for MD simulations of permeability through lipid membranes. (2021) doi:<a href="https://doi.org/10.5281/zenodo.5082249">https://doi.org/10.5281/zenodo.5082249</a>.</p>