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Abstract #0336

Strategies for Obtaining Relaxation Rates due to Chemical Exchange from Parameter Free Atomistic Simulations

Henning Henschel1, Matti Hanni1,2, and Miika T. Nieminen1,2

1University of Oulu, Oulu, Finland, 2Oulu University Hospital, Oulu, Finland

Chemical exchange has likely a significant impact on the dispersion of T 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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