Why are in silico approaches necessary for macromolecular chemistry?

Abstract

Macromolecules are directly responsible for our lives and their betterment; hence, a study of macromolecules is relevant even today, though it is a well-established field of chemistry. Computational simulations are effective tools for exploring the properties of macromolecules, designing new materials, etc. This chapter focuses on the importance and need of computation studies and simulation methods for macromolecular analysis. Thus, it creates a common discussion for theorists and experimentalists in the field of macromolecular chemistry. Discussions in this chapter clarify that computational studies can assist even in revealing the unexplored parts of macromolecular systems because, nowadays, computational chemistry is no longer “nice to have” along with experimental outcomes but a “must-have” in explaining experimental observations.