Computational chemistry

Computational Chemistry

Computational chemistry (pronunciation: /kəmˌpjuːtəˈreɪʃənəl ˈkɛmɪstri/) is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids.

Etymology

The term "computational chemistry" is believed to have been coined in the late 20th century, with the advent of powerful computers and sophisticated software that could perform complex calculations. The term "computational" comes from the Latin computare, meaning "to calculate", and "chemistry" from the Greek khēmeía, meaning "the art of mixing".

Related Terms

• Theoretical Chemistry: Theoretical chemistry is a branch of chemistry, which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry.

• Quantum Chemistry: Quantum chemistry, also called molecular quantum mechanics, is a branch of chemistry focused on the application of quantum mechanics to chemical systems.

• Molecular Modelling: Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behavior of molecules.

• Chemoinformatics: Chemoinformatics is the use of computer and informational techniques applied to a range of problems in the field of chemistry.

• Bioinformatics: Bioinformatics is an interdisciplinary field that develops methods and software tools for understanding biological data, in particular when the data sets are large and complex.

• Molecular Dynamics: Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules.

See Also

• Chemical Physics
• Physical Chemistry
• Computational Biology
• Computational Physics

External links

• Medical encyclopedia article on Computational chemistry
• Wikipedia's article - Computational chemistry

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