Mechanism-Based Redesign of GAP to Activate Oncogenic Ras
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https://zenodo.org/record/8375281
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资源简介：
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.
创建时间：
2023-09-26
