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Systems were equilibrated in isothermal-isobaric conditions (NPT) using the Berendsen barostat 51 with a target pressure of 1 atm, the Langevin thermostat 52 with a target temperature of 310 K, along with a low damping factor of 1 ps 1 and an integration time step of 2 fs
Copper coordination is pH-dependent , avoid strongly acidic reconstitution buffers as they can disrupt the copperpeptide complex
Abrahams, W
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