Progress in Multiscale Modeling of Silk Materials.

As a result of their hierarchical structure and biological processing, silk fibers rank among nature's most remarkable materials. The biocompatibility of silk-based materials and the exceptional mechanical properties of certain fibers has inspired the use of silk in numerous technical and medical applications. In recent years, computational modeling has clarified the relationship between the molecular architecture and emergent properties of silk fibers and has demonstrated predictive power in studies on novel biomaterials. Here, we review advances in modeling the structure and properties of natural and synthetic silk-based materials, from early structural studies of silkworm cocoon fibers to cutting-edge atomistic simulations of spider silk nanofibrils and the recent use of machine learning models. We explore applications of modeling across length scales: from quantum mechanical studies on model peptides, to atomistic and coarse-grained molecular dynamics simulations of silk proteins, to finite element analysis of spider webs. As computational power and algorithmic efficiency continue to advance, we expect multiscale modeling to become an indispensable tool for understanding nature's most impressive fibers and developing bioinspired functional materials.