Concepts in Molecular Modelling

Abstract

The term ‘Molecular’ refers to something that is related to molecules and ‘model’ is any simplified or idealized sketch or depiction of a system or process. Molecular modelling thus refers to the branch of science that encompasses all the theoretical methods and techniques that can be used for modelling or mimicking the behavior of molecules. It involves computational chemistry to study the biological and chemical interactions within a system ranging from small chemical systems to large biological molecules and material assemblies. Computational techniques have revolutionized molecular modelling to such an extent that most of the calculations could not be performed without using a computer.