Molecular Modelling

Molecular modelling is the general term used to describe the use of computers to construct molecules and perform a variety of calculations on these molecules in order to predict their chemical characteristics and behaviour. The term molecular modelling is often used synonymously with the term computational chemistry. Computational chemistry is a broader term, referring to any use of computers to study chemical systems. Some chemists use the term computational quantum chemistry to refer to the use of computers to perform electronic structure calculations, where the electrons in a chemical system are calculated. Molecular modelling in simple words is a technique for deriving, representing and manipulating the structures and reactions of molecules, and those properties that are dependent on these three dimensional structures. It is one of the fastest growing fields in science. It may vary from building and visualizing molecules to performing complex calculations on molecular systems.

Molecular Modellers:

Molecular modellers, or computational chemists, are those scientists who are specially trained in the technologies, techniques, and tools of molecular modelling. This field is quickly becoming a new sub-specialty of chemistry, gaining importance alongside sub-disciplines such as organic, inorganic, analytical, physical, and industrial chemistry. Computational chemistry is becoming increasingly recognized as a discipline in its own right. Universities are beginning to offer concentrations and/or majors in computational chemistry.

Fundamental Uses:

Molecular modelling is used to calculate a wide variety of properties of individual atoms and molecules. Chemists typically want to know three things about an individual molecule.

1. Chemical structure

The chemical structure aims to find the physical form of the item. This is achieved by finding the number and types of atom, bonds the bond lengths and the dihedral angles.

2. Properties

The properties are categorized as the characteristics that are fundamental. The basic characteristics of the molecule, such as its molecular energy, enthalpy, and vibrational frequencies

3. Activity

These are characteristics that depend on interaction with the other molecules.