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Computational Nanotoxicology

Website: http://huggins.vuse.vanderbilt.edu/

Professor Peter T. Cummings (Chemical Engineering) has used computer simulations to discover whether soccer-ball-shaped “buckyballs” are safe to humans.

C
ummings’ research showed that the Carbon-60 buckyballs can deform DNA molecules in the process of binding to the genetic double helix, potentially interfering with biological functions and possibly causing long-term damage.


“Buckyballs have a potentially adverse effect on the structure, stability, and biological functions of DNA molecules,” Cummings says.


The researchers found that buckyballs docked on the minor groove of DNA (A form), bend the molecule and deform the stacking angles of the base pairs in contact with it. The simulations also showed that buckyballs can penetrate the free end of this form of DNA and permanently break the hydrogen bonds between the end base pair of nucleotides.

 
Vanderbilt University