Dipolar Relaxation of Water Protons in the Vicinity of a Collagen-like Peptide

• Published in: The journal of physical chemistry. B 2022-04, Vol.126 (13), p.2538-2551
• Main Authors: Karjalainen, Jouni, Henschel, Henning, Nissi, Mikko J, Nieminen, Miika T, Hanni, Matti
• Format: Article
• Language: English
• Subjects: B: Liquids; Chemical and Dynamical Processes in Solution; Cartilage, Articular - chemistry; Cartilage, Articular - diagnostic imaging; Collagen - chemistry; Magnetic Resonance Imaging - methods; Peptides; Protons; Water - chemistry
• ISSN: 1520-6106; 1520-5207; 1520-5207
• DOI: 10.1021/acs.jpcb.2c00052

Quantitative magnetic resonance imaging is one of the few available methods for noninvasive diagnosis of degenerative changes in articular cartilage. The clinical use of the imaging data is limited by the lack of a clear association between structural changes at the molecular level and the measured magnetic relaxation times. In anisotropic, collagen-containing tissues, such as articular cartilage, the orientation dependency of nuclear magnetic relaxation can obscure the content of the images. Conversely, if the molecular origin of the phenomenon would be better understood, it would provide opportunities for diagnostics as well as treatment planning of degenerative changes in these tissues. We study the magnitude and orientation dependence of the nuclear magnetic relaxation due to dipole–dipole coupling of water protons in anisotropic, collagenous structures. The water–collagen interactions are modeled with molecular dynamics simulations of a small collagen-like peptide dissolved in water. We find that in the vicinity of the collagen-like peptide, the dipolar relaxation of water hydrogen nuclei is anisotropic, which can result in orientation-dependent relaxation times if the water remains close to the peptide. However, the orientation-dependency of the relaxation is different from the commonly observed magic-angle phenomenon in articular cartilage MRI.