Mechanism-Based Redesign of GAP to Activate Oncogenic Ras

DOI10.5281/zenodo.8375282Zenodo8375282MaRDI QIDQ6704768FDOQ6704768

Dataset published at Zenodo repository.

Edina Rosta, Sascha Gehrke, Kinga Nyíri, Dénes Berta, Beáta G. Vértessy

Publication date: 8 September 2023

Copyright license: Creative Commons Attribution 4.0 International

Description

Additional material for Berta et al. J. Am. Chem. Soc.2023, 145, 37, 2030220310 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.

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