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Abstract:
The chemical exchange rate was determined for creatine – NH2 group (kex =102.9 s-1) at the pH=6.5 using quantum mechanics/molecular mechanics simulations (QM/MM) in combination with umbrella sampling simulations. This value is in agreement with the value from CEST experiment. The chemical exchange rate was determining using Arrhenius equation: kex =Aexp(-Ea/KbT), where A is pre-exponential factor which determines the frequency of collusion ( calculated from classical MD simulations), and Ea is an activation energy characterizing the height of a barriers which protons need to overcome in order to transfer from solute to water and vice versa (determined from QM/MM simulations).