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Carnegie Mellon scientists investigate initial molecular mechanism that triggers neuronal firing
Date:8/22/2007

one that has the desired affect. Determining how drugs interact with the glutamate receptors ligand-binding domain in a computer model would save tremendous time and money in the drug-development process.

To pinpoint the molecular mechanism that switches the binding domains conformation from open to closed, Mamonova used a variety of chemical-modeling techniques, including molecular dynamics simulations, continuum electrostatics studies, and rigidity and hydrogen-bond analyses. Many of these tasks are theoretically and computationally intensive, and Mamonova frequently relied on the high-performance computing power at the Pittsburgh Supercomputing Center, a joint effort of Carnegie Mellon and the University of Pittsburgh together with Westinghouse Electric Company.

This work is funded in part by the National Institutes of Health and a National Science Foundation Partnerships for Advanced Computational Infrastructure award.

For more information on the Kurnikova groups research, visit http://crete.chem.cmu.edu/. For more on the Pittsburgh Supercomputing Center, see www.psc.edu/.


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Contact: Amy Pavlak
apavlak@andrew.cmu.edu
412-268-8619
Carnegie Mellon University
Source:Eurekalert

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