Repository of the data needed to reproduce the Metainference simulations of ASCT2 described in: Rachel-Ann A. Garibsingh et al, Structural basis for stereospecific inhibition of ASCT2 from rational design, doi: 10.1101/2020.05.29.124305. Simulations have been performed using GROMACS 2019.6 and PLUMED GitHub ISDB branch.
The repository is organized in the following directories:
- 0-TOPO: topology files in GROMACS format
- 1-EQUIL: protocol to perform equilibration of the system. Detailed instructions are contained in do_equilibration.sh.
- 2-EMMI: Metainference production simulation. Detailed instructions are contained in do_production.sh.
- 3-ANALYSIS: Scripts and codes to perform analysis of the Metainference simulation.
- 4-PDBs: Final models reported in the paper.