Mechanism-Based Redesign of GAP to Activate Oncogenic Ras

Description

Additional material for Berta et al. J. Am. Chem. Soc. 2023, 145, 37, 20302–20310 Paths: minimised structures corresponding to the the GTP hydrolysis mechanism. MD setup: equilibriated inputs for classical MD simulations for WT and mutant systems in CHARMM/NAMD format, set up for the charmm36m FF. NBO: outputs for Natrual Bonding Orbitals analysis carried out for TS and RS structures. GAP mutants: optimised TS and RS structures of the most promising designed GAP mutants.

Resources

Name Format Description Link
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-8375282
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-8375282
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-8375282
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-8375282
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-8375282

Tags

  • reaction-mechanisms
  • chemical-calculations
  • gtp-hydrolysis
  • qm-mm

Topics

Categories