ChemBio3D is a powerful desktop modeling program that enables synthetic chemists and biologists to generate 3D models of small molecules and biochemical compounds and to perform a variety of calculations and actions on the models to explore properties and interactions.
- Extensive capabilities for 3D modeling, visualization and calculations enable scientists to make better, faster decisions on where to focus their research in order to enhance their productivity and achieve their research goals sooner.
- Students can use ChemBio3D to achieve a better understanding of the 3D nature of molecules and how their shapes influence their properties
- ChemBio3D is a cost effective solution that meets the majority of scientists’ needs while providing an interface to other applications when more advanced capabilities are needed
- Runs on modest desktop systems and does not require high performance computing and high end graphics.
Figure 1: Popular modeling tools such as AutoDock can be easily accessed for additional functionality over property and other modeling calculations.
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ChemBio3D is integrated with ChemBioDraw, making interchange of structures between 2D and 3D modes simple and communication between synthetic chemists and computational chemists productive and open.
ChemBio3D includes optional versions of the semi-empirical modeling program MOPAC, semi-empirical and ab initio molecular orbital calculations with Gaussian and interfaces to the ab initio calculation program GAMESS and the automated docking program AutoDock, which can handle flexible ligands. There is also an interface to CONFLEX for exploring flexible conformations of molecules. Integration with these applications provides researchers with additional functionality over property and other modeling calculations using the ChemBio3D front end. Scientists can compare the results they get from different packages for the same predictions, giving them confidence that the predicted results are of high accuracy.
ChemBio3D enables chemists and biologists to explore the three dimensional shapes and properties of small molecules and biochemicals at their desktop. ChemBio3D also allows scientists to save and open standard computational file formats/multiple file formats (such as Gaussian and MOPAC formats) facilitating better communications with molecular modelers and computational chemists.
Sharing information with the computational chemistry team provides the scientists with better insights into the shape and active areas of compounds and their properties and promotes more creative participation in the design process.