Computational study of the interaction between natural rubber α-terminal groups and l-quebrachitol, one of the major components of natural rubber

Abstract

AbstractNatural rubber is a biomaterial with unique physical and chemical features that are indispensable for many industrial applications. It is widely accepted that the α-terminal groups of its biopolymer molecules play a critical role in its exceptional characteristics. Herein, we used molecular dynamics to model recently structurally defined α-terminal groups and their interaction with l-quebrachitol, which is the second most common compound found in natural rubber particles.