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Results promising for computational quantum chemical methods for drug development
Date:12/20/2007

ule produce opposite rotations.

So if we figure out the direction and rotation of the light or each hand, we have a frame of reference for determining whether we have the left or right hand of a molecule, Crawford said.

The problem with this method is that synthesizing the two hands of chiral molecules is often extremely time consuming. It can take anywhere from weeks to years, Crawford said.

Crawfords research applies the theory of quantum mechanics to devise computational methods in order to eliminate having to create a synthetic molecule. The hope is that this will allow us to calculate things like optical rotation very accurately, he said. So when an organic chemist has a molecule and doesnt know if it is left- or right-handed, we can calculate that directly on the computer.

Crawford said the ultimate goal in his research is to be able to provide organic chemists with computational tools to determine the handedness of a particular molecule they are working with. He said that such tools could speed up the drug development process by years.


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Contact: Catherine Doss
cdoss@vt.edu
540-231-5035
Virginia Tech
Source:Eurekalert

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