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After minimization, the system was equilibrated at 300 K for 1 ns in an NVT ensemble (fixed number of atoms, N, a fixed volume, V, and a fixed temperature, T) using a V-rescale thermostat with a coupling constant of 0.1 ps and a 2-fs time step with strong position restrains (force constant of 10,000 kJ mol 1 nm 2 ) on the complex

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