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Finally, restrain-free production run was carried out for each simulation, with a time step of 2 fs in the NPT ensemble at 310 K and 1 bar using the Nose-Hoover thermostat and the semi-isotropic Parrinello-Rahman barostat 32 , respectively

The library comprised 10,480 electrophilic compounds with diverse warheads that target cysteines (for example, acrylamides and chloroacetamides) or other nucleophilic residues (for example, aldehydes and boronic acids) (Extended Data Fig

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