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Description
After the equilibration of the simulation systems, a production run of 400 ns in the NPT (300 K and 1 atm) ensemble was carried out for each system

The identified metabolites included amino acids and derivatives, fatty acids, lipid mediators, excretion metabolites, bile acids, organic acid and purine/pyrimidine metabolites

Characterization of 468 par and 468 susp subpopulations

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