A key residue of plant ABC transporter modulates access path geometry and phenylpropanoid substrate selectivity

The input and main output files used for the paper "A key residue of plant ABC transporter modulates access path geometry and phenylpropanoid substrate selectivity" are separated in the different tar files depending the MD stage they belong to. Content 00_AlphaFold2: The models predicted from AlphaFold2 01_build_system: The parameters for ATP and the initial pdb file used to build each system 02_minimization: Minimization input files for each variant 03_equilibration: Equilibration input files for each variant 04_long_equilibration: ATP restrained equilibration input files for each variant 05_free_equilibration: Free equilibration input files for each variant 06_production: Free production input files for each variant 07_caver: Caver calculations for each variant and replica 08_transport_tools: Analysis of tunnel networks using TransportTools software 09_tunnel_selection: Selection of the tunnels with widest bottleneck radius to perform CaverDock experiments 10_caverdock: CaverDock calculations for each variant and for each ligand tested 11_membrane_patch: MD simulations for liquiritigenin and POPC membrane onl