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Finally, a 500 ns MD simulation of each complex was performed at NPT, using the MD settings: temperature at 300 K, temperature scaling by Langevin dynamics (collision frequency = 2), pressure relaxation every 1.2 ps, SHAKE constraints, nonbonded interaction cutoff of 9 , and 2 fs integration time step

doi: 10.1080/08923970802432048 30 ShinN-RLeeAYSongJ-HYangSParkILimJ-Oet al

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