Molecular insights into human phosphatidylserine synthase 1 reveal its inhibition promotes LDL uptake

Supporting molecular dynamics (MD) files for the manuscript with the same title. It includes three parts: MD initial files, trajectory files with the membrane and solvent water stripped, and an example binding free energy calculation setting file using Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) method with an implicit membrane model.

The MD initial files include MD parameters (folder 0_mdin) and specific topology (.parm7), initial structure (.rst7), and structural restraint files (.rest) in the corresponding folder for each simulation.

The trajectory files include the topology files with membrane and solvent water stripped (.rst7) and 50-snapshot (4 ns interval) coordinate files (.nc) for each MD run.

The MM-PBSA setting file (.in) is supposed to be used as the input of the MMPBSA.py utility of the AMBER simulation suite.