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We employed a strategy consisting of: (i) using DockTScore within the DockThor docking engine 38 to generate reliable reversible complexes between acrylamide-containing GDP-based inhibitors 7a - i and KRAS G13C , and (ii) refining of these complexes using microsecond MD simulations to explore the proximity of the warhead to Cys13 under native conditions

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PH value change: The pH value in the gastrointestinal tract undergoes significant changes from strong acidity in the stomach (pH 1.5-3.5) to weak alkalinity in the small intestine (pH 6.0-7.4)

Qiu R, He Y, Zhan J, Li Q, Cai X, Hua S, et al

The role of Bax in the apoptosis of Leishmania-infected macrophages