Multiscale molecular modeling of collagen fibrils
C.A. Andrei, B. Vohnsen, N.V. Buchete
University College Dublin, IE
Keywords: collagen, fibrils, multiscale modelling, molecular modeling, nano-optical properties
Abstract:Knowledge of the detailed nano-scale structural properties of collagen fibrils is crucial to understanding the optical properties characteristic to biological tissues including the eye. We use a combination of structural models to investigate the effect of microscopic (i.e., atomic level) molecular organization of collagen fibrils on their nanoscale optical properties that are probed with novel experimental high-resolution optical techniques. Representative structural conformations of fibrils and their fluctuations are investigated using molecular simulations, and used to derive quantitative parameters that characterize the surface properties of collagen fibril segments and their relative interactions and orientations. Coarse-grained models employing these parameters are subsequently used to characterize the relative orientations of collagen fibril segments and to predict their specific nano-optical properties. This work offers a new approach to study the mechanisms that connect atomically detailed structural organization to nano-optical properties of biomaterials and, thus, to investigate the living-matter – light interaction at a molecular level.