Application Index

A collection of Chemistry Applications (including Organic Chemistry).

CAMEO is a modular expert system, a computer program that predicts the products of organic reactions given starting materials, reagents and conditions. The analyses primarily feature mechanistic reasoning and have been extended to cover most of the major classes of organic reactions (currently: Basic/Nucleophilic, Acidic/Electrophilic, Electrophilic Aromatic Substitution (EAS), Radical, Heterocyclic, Pericyclic, Oxidative/Reductive, Carbene, Pd Organometallic and Photochemical).
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ChemApp is a programming tool from the area of computational thermochemistry. It is a programmer library consisting of a rich set of subroutines, based on the thermodynamic phase equilibrium calculation module of ChemSage. It permits the calculation of complex, multicomponent, multiphase chemical equilibria and their associated energy balances. ChemApp is available as object code for a wide range of platforms and as a Dynamic Link Library (DLL).
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Kintecus can be used to simulate biokinetics, protein and enzyme kinetics. It can also fit/optimize rate constants, initial concentrations, initial temperature, residence time, energy of activation and many other parameters against your experimental dataset(s). Some examples of such simulations of enzyme kinetic fitting and cellular peroxynitrite decomposition can be seen at http://www.kintecus.com/user.htm and http://www.kintecus.com/graphica.htm
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Monosaccharide Browser allows you to view space filling Fischer projections of monosaccharides. You can edit the structure and discover the correct name or you can select names from the classified index to discover the structure. The structure can be edited by choosing between aldose/ketose, number of carbon atoms between 3 and 6 and by clicking on carbon atoms to alter chirality. The Monosaccharide Browser is implemented as a Java applet. It has been tested with Netscape 4.5 and Internet Explorer 5.0 but it should work with other Java enabled browsers.
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pKa Predictor is a highly accurate and automated commercial tool for predicting pKa for a wide range of molecules. The module utilizes ab initio quantum chemical methods to reliably predict pKa in aqueous media. It employs a combination of correlated ab initio quantum chemistry, self-consistent reaction field (SCRF) continuum treatment of solvation, and systematic corrections to account for approximations in both the ab initio and continuum solvation models. Because it is based on high-level quantum mechanics, users can have confidence in the consistent quality of the results.
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QikProp provides rapid predictions for physically-significant descriptors and pharmaceutically-relevant properties of neutral organic molecules. Accurate predictions are made for free energies of solvation in hexadecane, octanol, and water, octanol/water partition coefficient (log P), aqueous solubility (log S), and Caco-2 cell permeabilty. Roughly 10,000 compounds can be processed per hour on an R10000 SGI or 500 MHz Pentium III. Versions are available to run under UNIX, Linux, Windows, or WindowsNT. Results for libraries of compounds are output in a format ready for facile incorporation into spreadsheet and QSAR programs.
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