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To ensure the molecular dynamic simulation was carried out under NPT conditions, the temperature of the protein, water, and ions in the system were coupled to 300 K using the speed re-adjustment algorithm, the relaxation time was 0.1 ps, the pressure of the system was coupled to 1 bar, the relaxation time was 0.5 ps, and the compressibility was 4.5 *10 5 bar -1

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Planning total research duration and calculating total product requirements in advance prevents supply interruptions that force unplanned breaks in research protocols