In order to model signal mechanisms relevant to HP 13C MRI of lactate, we developed a novel particle-based MR model which extends the Brownian dynamics simulator Smoldyn. The model performs concurrent calculation of a forward solution of the Bloch equations for simulated particles using quaternion rotations. Reaction kinetics of LDH-mediated conversion of pyruvate to lactate were simulated and compared to a benchtop experiment (LDH activity assay). Modelling of particle compartmentalization and motion were also tested in simulated structures.
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