Search results
Results from the WOW.Com Content Network
Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
University of Washington and The Baker Labs; structure prediction, protein folding Proprietary, commercial or gratis fold.it download page Archived 2011-04-04 at the Wayback Machine: FoldX: I Yes Yes No No No No No No Energy calculations, protein design Proprietary, commercial or gratis CRG: GROMACS: No No Yes Yes No [2] Yes I Yes [3] Yes High ...
Molecular structure generation is a branch of graph generation problems. [1] Molecular structures are graphs with chemical constraints such as valences, bond multiplicity and fragments. These generators are the core of CASE systems. In a generator, the molecular formula is the basic input.
AutoChem is NASA release software [clarification needed] that constitutes an automatic computer code generator and documenter for chemically reactive systems [1] written by David Lary between 1993 and the present. It was designed primarily for modeling atmospheric chemistry, and in particular, for chemical data assimilation.
chemical reactions and kinetics; environmental and safety-related data; There are two main types of models: Simple equations and correlations where parameters are fitted to experimental data. Predictive methods where properties are estimated. The equations and correlations are normally preferred because they describe the property (almost) exactly.
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [1] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules , groups of molecules, and solids. [ 2 ]
Simple spectra predictions, including 13 C-NMR, 1 H-NMR (based on additive rules and functional group lookup methods), and IR [3] Simple property estimation, including p K a , octanol-water partition coefficient , and gas-phase enthalpy change.
A chemical computer, also called a reaction-diffusion computer, Belousov–Zhabotinsky (BZ) computer, or gooware computer, is an unconventional computer based on a semi-solid chemical "soup" where data are represented by varying concentrations of chemicals. [1] The computations are performed by naturally occurring chemical reactions.