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Supercomputer reveals new details behind drug-processing protein model
Date:12/6/2011

ted a higher number of water molecules would be present in the enzyme.

"We found that even though there can be many water molecules -- up to 12 at a given time that get in and out very quickly -- if you look at the average, those water molecules prefer to be at a certain location that corresponds to what you see in the crystal structure," Miao said. "It's a very dynamic hydration process that we are exploring with a combination of neutron scattering experiments and simulation."

The simulation research is published in Biophysical Journal as "Active-Site Hydration and Water Diffusion in Cytochrome P450cam: A Highly Dynamic Process."


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Contact: Morgan McCorkle
mccorkleml@ornl.gov
865-574-7308
DOE/Oak Ridge National Laboratory
Source:Eurekalert  

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Supercomputer reveals new details behind drug-processing protein model
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