Molcular Dynamics Data for Therapeutic High Affinity T Cell Receptor Targeting a KRAS G12D Cancer Neoantigen



This folder contains the starting structures and input scripts required to simulate the wild-type and G12D KRAS peptide bound TCR-pHLA complexes, as performed in this study. Starting_Structures - This folder contains the amber parameter/topology files used to simulate each system (.prmtop) and the coordinates of the starting structure both as amber coordinate file (.rst) and PDB file (.pdb). MD_Inputs - This folder contains the amber MD inputs used to run the md simulations. MMPBSA_inputs - This folder contains the input files for running MMPBSA with the script in amber. The script was used for calculating overall binding energy whereas the script was used for calculating the per-residue contribution to binding energy.
Date made available12 Jul 2022

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