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28-09-2006

HyperChem for Mac

HyperChem for Mac B.1 is designed for the PowerPC processor that Apple traditionally used. The supported machines include Mac mini, iMac, iBook, PowerBook, and PowerMac. Unfortunately the G5 machine is not supported due to the fact HyperChem is 32-bit and is not compatible with the 64-bit G5.

HyperChem for Mac B.2 for the newest release from Apple of the Intel Mac.

The Tommi Melon

Gaussian Oniom Interface for HyperChem

The Tommi Melon

At present, the ONIOM method of Gaussian, the MOZYME method of Mopac200X, and the ab-initio fragment MO method are the representative quantum chemistry calculations for calculating a big molecular system such as a protein molecule system. ONIOM Interface for Receptor is an interactive interface for the multi-layer ONIOM calculations of Gaussian using the HyperChem graphical user interface. On the other hand, an interface, Mopac Interface for HyperChem, to the MOZYME method is available for HyperChem. Thus, two of three representative quantum chemistry calculation methods become available for calculating the big molecular system using the HyperChem graphical user interface.

ONIOM Interface for Receptor can automatically create a Gaussian job file, which is prepared for performing the 2-layer (QM:QM and QM:MM) and 3-layer (QM:QM:QM and QM:QM:MM) ONIOM calculations of Gaussian using the excellent HyperChem molecular modeling functions.

The results of the Gaussian calculations are reflected to the molecule system in the HyperChem workspace immediately.* The program can reflect some kind of atomic charges and the structures in the optimization processes or the structure optimized.

The program can deal with a molecule system, which consists of a protein and a small molecule such as a receptor and a ligand, and can automatically create the missing parameters of force field, the link atoms, and the charges.** Thus, as soon as the program is started, the Gaussian job can be initiated after several seconds without any manual parameter settings, regardless of the preparation of the job file for the 2-layer or 3-layer ONIOM calculation for the big molecular system (the program is also very useful for preparing the Gaussian job file of the UNIX platforms.).

ONIOM Interface for Receptor is now integrated into the Peripheral Modeling Professional program with Gaussian Interface for HyperChem. Thus, this program can operate the whole molecular system under the quantum chemistry conditions.