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Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [2] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules , groups of molecules, and solids. [ 3 ]
Gaussian / ˈɡaʊsiən / is a general purpose computational chemistry software package initially released in 1970 by John Pople [ 1][ 2] and his research group at Carnegie Mellon University as Gaussian 70. [ 3] It has been continuously updated since then. [ 4] The name originates from Pople's use of Gaussian orbitals to speed up molecular ...
Cheminformatics (also known as chemoinformatics) refers to the use of physical chemistry theory with computer and information science techniques—so called " in silico " techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields.
Comparison of software for molecular mechanics modeling. This is a list of computer programs that are predominantly used for molecular mechanics calculations. GPU – GPU accelerated. I – Has interface. Imp – Implicit water. MC – Monte Carlo. MD – Molecular dynamics. Min – Optimization. QM – Quantum mechanics.
List of cheminformatics toolkits. Cheminformatics toolkits are notable software development kits that allow cheminformaticians to develop custom computer applications for use in virtual screening, chemical database mining, and structure-activity studies. [1] [2] Toolkits are often used for experimentation with new methodologies.
General Atomic and Molecular Electronic Structure System (GAMESS (US)) is computer software for computational chemistry. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code base split into GAMESS (US) and GAMESS (UK) variants, which now differ significantly.
List of quantum chemistry and solid-state physics software. Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical ...
Combinatorial chemistry. Combinatorial chemistry comprises chemical synthetic methods that make it possible to prepare a large number (tens to thousands or even millions) of compounds in a single process. These compound libraries can be made as mixtures, sets of individual compounds or chemical structures generated by computer software. [ 1]