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To access the solution ensemble of the reversible states of compounds 7a - i and explore the proximity of the warhead to Cys13, each docked complex was submitted to molecular dynamics (MD) simulations using GROMACS 2019.4 43 and CHARMM36 force field 44

This membrane transporter is located in the inner mitochondrial membrane and possesses six cysteine residues two of which, namely C155 and C136, constitute a redox sensing centre

Cells 8 (2), 84 (2019)

Mende, C