Atomistic Simulations for Mechanical Behaviour of Natural Biopolymers for Material Design

Biopolymers such as chitosan, cellulose, and collagen are naturally existing classes of polymers with a wide range of applications. However, the non-availability of ample experimental techniques gives rise to using atomistic modelling for exploring the mechanical behaviour of these polymers. These polymers and their nanocomposites find application in various biomedical applications such as tissue scaffold engineering, drug delivery, etc. The present chapter discusses atomistic modelling techniques and their use in exploring the mechanical behaviour of these polymers and their nanocomposites. This compilation will help the researchers to delve deeper into their future use, especially in biomedical engineering.