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Diabetes Care 34 (10), 22202224

Energy minimization was conducted with the steepest descent method (maximum force tolerance of 1000 kJmolnm, step size 0.01 nm), followed by 100 ps NVT equilibration (0310.15 K) and 100 ps NPT equilibration (310.15 K, 1 bar) using the Berendsen barostat