Homology Modeling for HyperChem,
with Gaussian Interface for HyperChem
Now you can have the power of Gaussian's backend with the easy to use frontend of HyperChem. You draw a molecule in the HyperChem workspace and the perform a calculation in Gaussian. The results are automatically imported back into HyperChem.
Features:
1. Homology Modeling for HyperChem is an essential, powerful tool package for performing protein homology modeling,functional analysis, and simulation using HyperChem. This package is made from 10 module programs, the Estimation of Hydrogen Atoms in Water, the Geometry Correction, the Homology Modeling, the Interface Selection, the Peripheral Modeling (New), the Protein Superposition, the Ramachandran Plot, the Restraints, the Side Chain Rotamer Modeling, and the Trajectory Analyzer, with an integrated interface, the Control Center.
2. The individual programs carry out the new technologies.
3. The package is based on the graphical user interface of HyperChem which is well-known molecular modeling software in the world.
4. The package covers almost all of PDB data registered to date, since the program can deal with the extremely large number of atoms (about 100,000 atoms), which are the limitation of HyperChem.
5. The package supports all theoretical calculations integrated into HyperChem (and those in combinations of Mopac2000 and Mopac Interface for HyperChem and those in Q-Chem for Windows, if these programs are available). Thus, the package is useful as a powerful protein modeling, functional analysis, and simulation system.
6. The early versions of HyperChem can renew as the latest protein modeling and functional analysis environment, since the package runs on HyperChem 5.x, 6.x, and 7.x.
7. A protein modeling as well as a protein functional analysis can be carried out under all conditions, where the molecule system can contain small molecules, metals, and polymers, etc. (these atom types are assigned automatically, and atomic charges can generate using many theoretical calculations. Otherwise, it can also give manually.).
8. A protein modeling can be performed, even though the above molecules and atoms covalently bind to the protein molecules on the basis of our new technology.
9. No preparation and editing are necessary for parameter files and PDB files (Of course, a detailed log file including an used parameter and the results are generated automatically.).
10. The individual programs carry out a file manager function.
11. The program provides the high reliability to the resulting models.
12. Almost all of the purposes can be completed only using the "Execute" button in the package.
13. The individual programs in the package are designed to reflect intuitive operation.
14. The "Undo" function is available when the structure is modified (this function is very helpful, since HyperChem does not possess "Undo" function).
15. It is only necessary to operate a rotation of molecules in the HyperChem workspace, although power users can carry out all functions of HyperChem.
16. It is possible to make homology modeling of proteins without any knowledge for the HyperChem options.
17. The program distinguishes between proteins and other molecules, and shows differences of these molecules.
18. Each program can run independently and simultaneously.
19. Gaussian Interface for HyperChem is available for editing of small molecules, metals, polymers, and metal complexes in a protein crystal structure.
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