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Abstract #4191

Studies of Quantum Mechanics/Molecular Mechanics of Small Metabolites for Quantification of Chemical Exchange Saturation Transfer

Olga Ivchenko1, 2, Petra Imhof3, Moritz Zaiss4, Peter Bachert4

1Medical Physics in Radiology, German Cancer Research Center (DKFZ), Heidelberg, Germany; 2Molecular Biophysics, Interdisciplinary Center for Scientific Computing (IWR), Heidelberg, Germany; 3Molecular Biophysics , Interdisciplinary Center for Scientific Computing (IWR), Heidelberg, Germany; 4Medical Physics in Radiology, German Cancer Research Center (DKFZ), Heidelberg, Germany


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: