Chemical exchange has likely a significant impact on the dispersion of T1ρ in cartilaginous tissue. In order to quantify this effect, we are developing atomistic simulation strategies for direct modelling of proton transfer reactions between biomacromolecules – first and foremost chondroitin sulfate – and water. Here we present benchmarking results from a number of semi-empirical quantum mechanics methods for several key system properties. Results suggest feasibility of the chosen approach.
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