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(a) Minimum energy conformations (labelled as Ia, Ib and Ic) of free CREKA in unionized aqueous solution (system I) selected for MD studies at 310 K (physiological temperature). (b) Structure of Ia, Ib and Ic after the equilibration period. (c) Superimposition of the snapshots recorded at intervals of 1 ns during the MD simulations of Ia, Ib and Ic.
