Computational Chemistry

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The Computational Chemistry and Molecular Modeling Laboratory houses hardware and software necessary for the study of the properties of a wide range of chemical or biological interests. The Laboratory provides researchers in the chemical, biological, and pharmaceutical sciences located in West Virginia access to both local and remote access to computational facilities.

The Laboratory for Computational Chemistry and molecular modeling has three Silicon Graphics OCTANE computers. It is networked to an SGI Origin 2000 12 processor machine, and can access computers at remote locations including the NCSA. Access to remote locations is possible over the vBNS.

The Laboratory has several software packages suitable for molecular modeling including SYBYL, CoMFA, Insight2000, Charmm, and AMBER. The Laboratory facilities can be used on-site or accessed remotely. Small molecules can be studied by either quantum mechanical or molecular modeling methods. For higher level calculations, the Laboratory is running Gaussian98, Q-Chem, and HyperChem.

Larger molecules, especially those of biological interest, can be studied by molecular mechanics and molecular dynamics. The Computational Chemistry and Molecular Modeling Laboratory are open to anyone with a need for access to computational resources including both software and hardware that the facility maintains. Currently, the facility serves faculty and graduate students at WVU and other colleges and universities in West Virginia.

The Laboratory is interested in projects that require computational resources for the study of small molecules as well as large molecules of biological interest. The current users of the laboratory have experience in modeling small molecules, DNA and proteins and can aid researchers new to the area of computational chemistry or molecular modeling.

The facility can be accessed remotely so that users do not need to come to the facility, if they have internet access and appropriate communication software. Online tutorials for using the facility are available, as are a collection of hyperlinks to other websites that have useful programs and information for molecular modeling.