MD Simulation of AtALMT9 TMD Using Martini3 and charmm36 Force Field

This dataset contains the MD simulation data associated with the article:

"Structural basis for malate-driven, pore lipid-regulated activation of the Arabidopsis vacuolar anion channel ALMT9"

(Not published yet)

Folder

AA : All-atom simulation files.

CG : Coarse-grained simulation files.

toppar : parameter files.

File Description

conf.pdb : Initial structure of the simulation.

all.fit.10ns.now.zen.xtc  : trajectory file without water. 

now.pdb : coordinate file of corresponding trajectory.

topol.top : GROMACS topology file.