Interaction between glycidyl methacrylate (GMA) and alpha-zein in water

Download alpha-zein MD structures

GROMACS 400 ns MD simulation endpoints (OPLS-AA/L, SPC/E)

100_molpct_water_seed1_400ns_lastframe.pdb
100_molpct_water_seed2_400ns_lastframe.pdb
100_molpct_water_seed3_400ns_lastframe.pdb
2_molpct_ethanol_seed1_400ns_lastframe.pdb
2_molpct_ethanol_seed2_400ns_lastframe.pdb
2_molpct_ethanol_seed3_400ns_lastframe.pdb
23_molpct_ethanol_seed1_400ns_lastframe.pdb
23_molpct_ethanol_seed2_400ns_lastframe.pdb
23_molpct_ethanol_seed3_400ns_lastframe.pdb
50_molpct_ethanol_seed1_400ns_lastframe.pdb
50_molpct_ethanol_seed2_400ns_lastframe.pdb
50_molpct_ethanol_seed3_400ns_lastframe.pdb
100_molpct_ethanol_seed1_400ns_lastframe.pdb
100_molpct_ethanol_seed2_400ns_lastframe.pdb
100_molpct_ethanol_seed3_400ns_lastframe.pdb

Download alpha-zein MD trajectories.

Note: All trajectories have been superimposed on the initial AlphaFold2 structure.

GROMACS 400 ns MD simulation trajectories (OPLS-AA/L, SPC/E)

100_molpct_water_seed1_400ns.pdb
100_molpct_water_seed2_400ns.pdb
100_molpct_water_seed3_400ns.pdb
2_molpct_ethanol_seed1_400ns.pdb
2_molpct_ethanol_seed2_400ns.pdb
2_molpct_ethanol_seed3_400ns.pdb
23_molpct_ethanol_seed1_400ns.pdb
23_molpct_ethanol_seed2_400ns.pdb
23_molpct_ethanol_seed3_400ns.pdb
50_molpct_ethanol_seed1_400ns.pdb
50_molpct_ethanol_seed2_400ns.pdb
50_molpct_ethanol_seed3_400ns_.pdb
100_molpct_ethanol_seed1_400ns.pdb
100_molpct_ethanol_seed2_400ns.pdb
100_molpct_ethanol_seed3_400ns.pdb

Extended GROMACS MD simulation trajectories (OPLS-AA/L, SPC/E)

100_molpct_water_seed3_1000ns.pdb
2_molpct_ethanol_seed2_2000ns.pdb
23_molpct_ethanol_seed2_2000ns.pdb

Additional GROMACS 400 ns MD simulation trajectories with an alternative force field (ff99SB*-ILDN, TIP3P)

ff99SBs_ILDN_24_molpct_ethanol_seed1_400ns.pdb
ff99SBs_ILDN_24_molpct_ethanol_seed2_400ns.pdb
ff99SBs_ILDN_100_molpct_water_seed1_800ns.pdb
ff99SBs_ILDN_100_molpct_water_seed2_400ns.pdb

Alpha-zein 400 ns Simulation Endpoints