Molecular dynamics trajectory of membrane protein NhaA
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https://figshare.com/articles/Molecular_dynamics_trajectory_of_membrane_protein_NhaA/7185203/1
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Molecular dynamics (MD) trajectory of the NhaA membrane protein in a POPE:POPG 4:1 model membrane. The equilibrium simulation was performed in the NPT ensemble at T=300K and P=1 bar. The system was simulated with Gromacs 5.1.4, using the CHARMM36 force field, the TIP3P explicit water model, and NaCl at approximately 100 mM concentration. <br><br>Trajectory frames were saved every 100 ps for a total of 500 ns simulated time. The topology only contains the protein, membrane and ions (because the water molecules were stripped from the trajectory to save space).<br><br>The topology is contained in the NhaA_non_water.gro file. The trajectory is contained in the NhaA_non_water.xtc file.<br><br>
提供机构：
figshare
创建时间：
2018-10-10
