Computational Chemistry and Molecular Modeling

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 interest. 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.

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Drug Delivery and Pharmaceutical Technology

Ongoing research in this area applies biological and physical science principles to the design and optimization of drug delivery. The overall goal is to maximize therapeutic drug utilization over a defined time period with minimal side effects.

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Drug Metabolism and Pharmacokinetics

A significant research focus of the Department is on the study of human drug metabolizing enzymes, including the cytochrome P450 family. One aspect of these studies is to investigate the structural basis for the function of P450 enzymes using a combination of molecular modeling and experimental methods, such as heterologous expression, site-directed mutagenesis and biochemical assays.

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Medicinal and Forensic Chemistry

Studies are being conducted to understand how modification of DNA causes disease. This work entails identifying DNA modifications, determining how they form, and their relationship to a disease state. Research is also in progress to develop antisense and triplex DNA-based agents to treat gene-based diseases such as HIV. To conduct these research activities, a variety of tools are employed including organic synthesis, nuclear magnetic resonance spectroscopy, electron spin resonance spectroscopy, mass spectrometry, computational chemistry, and molecular biology techniques. The application of these techniques has led to the design of novel and unique solutions to current research problems.

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