Development of mechanically-consistent coarse-grained molecular dynamics model: case study of mechanics of spider silk.

Understanding mechanics of spider silk holds immense importance due to its potential to drive innovation in the development of materials with exceptional mechanical characteristics suited for a wide range of applications. Coarse-grained (CG) molecular simulations plays a particularly valuable role in this endeavor, allowing for the efficient investigation of spider silk's mechanical properties. Our research is centered on the examination of spider silk, which comprises major ampullate silk protein (MaSp1). To achieve this, we developed a CG molecular dynamics model. Our investigation began with a focus on MaSp1 chains subjected to uniaxial tensile load, with comparisons made between the CG model results and all-atom simulations. Subsequently, we extended our simulations to encompass more extensive systems, including fully-ordered MaSp1 bundles undergoing uniaxial static stretching. Through comparison with existing literature, we assess how well the CG model reproduces the mechanical properties of spider silk in highly ordered structures. Furthermore, we explored a scenario where MaSp1 bundles were randomly positioned and stretched, providing valuable insights into silk behavior when the initial structure lacks order. Another simulation involved random positioning, but with some degree of orientation in the loading direction, allowing for a closer examination of the initial structure's influence.