MD Simulation of AtALMT9 TMD Using Martini3 and charmm36 Force Field

<p>This dataset contains the MD simulation data associated with the article:</p> <p>"Structural basis for malate-driven, pore lipid-regulated activation of the Arabidopsis vacuolar anion channel ALMT9"</p> <p><em>(Not published yet)</em></p> <p>&nbsp;</p> <p>Folder</p> <p>AA : All-atom simulation files.</p> <p>CG : Coarse-grained simulation files.</p> <p>toppar : parameter files.</p> <p>&nbsp;</p> <p>File Description</p> <p>conf.pdb : Initial structure of the simulation.</p> <p>all.fit.10ns.now.zen.xtc&nbsp; : trajectory file without water.&nbsp;</p> <p>now.pdb : coordinate file of corresponding trajectory.</p> <p>topol.top : GROMACS topology file.</p> <p>&nbsp;</p> <p>&nbsp;</p>