Abstract #1552

Simulated reorientational correlation times of collagen-associated water

Jouni Karjalainen¹, Matti Hanni^1,2,3, Mikko J. Nissi^4,5, and Miika T. Nieminen^1,2,3

¹Research Unit of Medical Imaging, Physics and Technology, University of Oulu, Oulu, Finland, ²Medical Research Center, University of Oulu and Oulu University Hospital, Oulu, Finland, ³Department of Diagnostic Radiology, Oulu University Hospital, Oulu, Finland, ⁴Department of Applied Physics, University of Eastern Finland, Kuopio, Finland, ⁵Diagnostic Imaging Center, Kuopio University Hospital, Kuopio, Finland

Correlation times of molecular motions are fundamentally related to magnetic relaxation. We use molecular dynamics simulations to compute the reorientational correlation times of water molecules associated with a model collagen molecule. Our aim is to provide a reference independent of measurements of correlation times of water in articular cartilage. The results suggest that although the reorientation slows down close to the protein surface, the diffusion between the different water pools appears to render the average correlation times short as compared to a water molecule trapped close to the macromolecule.

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