COMP 85 |
| Almost all the known DNA-dependent RNA polymerases (RNAPs) share a universal heptapeptide, called the NADFDGD motif. Based on the available crystal structures of some of these RNAPs, we can see that this motif forms in all cases a loop with an embedded triad of aspartic acid residues. This conserved loop is the key part of the active site. We explore this common active site and possible reaction mechanisms based on the crystal structures of the yeast RNAP II. To this end, two different modeling methods, the GGA DFT method (PBE) and the reactive force field (ReaxFF), are utilized. The results using the two different methods are compared. |
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Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
7:30 PM-9:30 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster
Division of Computers in Chemistry |