DNA-Protein Interactions

University at Buffalo scientists are using CCR's high-performance computers to model the methylation reaction between DNA and the protein M.Hhal. Uncontrolled DNA methylation is responsible for the development of some types of cancer. Density Functional Theory calculations, performed in aqueous solution, show that the reaction occurs only when a cytosine base from the DNA is bonded to an amino acid of the protein, after the cytosine is flipped out of the DNA helix. Calculation results have been confirmed by experimental X-Ray and NMR data.

Marek Freindorf, Thomas Szyperski, Jing Kong, Thomas Furlani