Dresden 2026 – wissenschaftliches Programm
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BP: Fachverband Biologische Physik
BP 20: Protein Structure and Dynamics
BP 20.2: Vortrag
Mittwoch, 11. März 2026, 15:15–15:30, BAR/0106
Molecular dynamics simulations of native state collagen fibrils — Konstantinos Steiakakis1, Alan Pichard2, and •Maxime Vassaux2 — 1Processing and Performance of Materials, Department of Mechanical Engineering, Eindhoven University of Technology, Eindhoven, 5600 MB, The Netherlands — 2Univ. Rennes, CNRS, IPR - UMR 6251, Rennes, 35000, France
Collagen fibrils are the building block of many biological tissues, which viability depend on the fibrils properties. Altered properties of collagen fibrils are central to the appearance of many diseases, and physiological or native properties must be reproduced for tissue engineering. Yet, the self-assembly, the structure, and therefore the properties of collagen fibrils remain elusive. One main reason is the extreme sensitivity of the fibrils to their environmental conditions, and in particular hydration which is only loosely bound by experimental measurements. Furthermore, mechanics are an integral part of the self-assembly process and may result in internal stresses in collagen fibrils in native conditions. Here, we investigate hydradtion, structure and internal stresses in collagen fibrils by means of molecular dynamics simulations of the collagen microfibril model. Overall, our findings provide insights into the native properties of collagen fibrils such as longitudinal pre-strain and water content. More than ever, collagen fibrils appear to be assembled via an out-of-equilibrium process key for the synthesis of viable tissues.
Keywords: collagen; fibrillar protein; molecular dynamics; self-assembly