Computational chemistry is a branch of chemistry that focuses on the application of computer models and simulation techniques for the study of chemical systems. Computational methods are used to calculate and predict chemical properties and reactivities. It typically involves the use of numerical mathematics, statistics, computer programming, and graphical representations of chemical systems. Computational chemistry can be used to study a variety of topics such as molecular structure, ligand-receptor interactions, electrostatic forces, binding affinities, thermodynamic properties, quantum mechanics, reaction pathways, and phase diagrams.
Computational chemistry applies modern computational hardware and advanced algorithms to predict and interpret results from atomic-level chemical processes. It combines traditional molecular modelling techniques with more powerful computer-aided simulation algorithms. This combination of hardware and software allows for tasks that would otherwise be too difficult or time-consuming to complete. In particular, simulations can be run that are far more detailed than experiments, producing atomic-level knowledge on a range of biological and chemical systems.
Computational chemistry is used extensively in the field of pharmaceutical development and drug design. It allows pharmaceutical companies to develop, model, and evaluate potential drug candidates without expensive and time-consuming lab experiments. It is also used to identify and study new catalysts that can be used to speed up chemical reactions. Additionally, computational chemistry is used to assist in the development of novel materials, such as advanced materials or nanostructures for medical, aerospace, and energy applications.
By combining advanced computer hardware and sophisticated software, computational chemistry has swept through many industries and academic disciplines. It has become an essential tool for modern chemists all around the world, helping them to explore and explain complex chemical systems.