Studies of Quantum Mechanics/Molecular mechanics of small metabolites for 
quantification of chemical exchange saturation transfer

Ivchenko, O; Imhof, P; Zaiss, M; Bachert, P

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Studies of Quantum Mechanics/Molecular mechanics of small metabolites for quantification of chemical exchange saturation transfer

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https://www.ismrm.org/12/ep_12.htm
(Abstract)

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Ivchenko, O., Imhof, P., Zaiss, M., & Bachert, P. (2012). Studies of Quantum Mechanics/Molecular mechanics of small metabolites for quantification of chemical exchange saturation transfer. Poster presented at 20th Annual Meeting and Exhibition of the International Society for Magnetic Resonance in Medicine (ISMRM 2012), Melbourne, Australia.

Cite as: https://hdl.handle.net/21.11116/0000-0001-9EFB-3

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).