Atomistic modeling of plant cell wall and mechanical properties using molecular dynamic simulations

- Understanding the lignocellulosic material assembling is essential to build new materials;
- The molecular dynamics simulation help to overcome experimental limitations to analyze the interatomic interactions;
- It is not easy to build and simulate a large-scale atomic system with the complexity of a secondary plant cell wall;
- The water can intermediated the cellulose and hemicellulose interaction, as well as lignin-cellulose and lignin-lignin interactions;
- The hemicellulose can sustain a small amount of the cellulose tensile stress keeping the system together;