Contact: David Terraso
d.terraso@gatech.edu
404-385-2966
Georgia Institute of Technology

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Caption: The ionized 14-base pair oligomer of B-DNA [d(5'-AAGGAAGGAAGGAA-3')]/[d(3'-TTCCTTCCTTCCTT-5')], modeled in this study through a hybrid quantum/classical simulation method. The bold letters GG/CC in the middle of the sequence denote the region treated quantum mechanically (QM), where the ionization hole reside. The hole density, depicted in light blue, is superimposed.on the QM region. In the background we show the water environment surrounding the DNA molecule. In the QM region the color assignments are as follows: P yellow, C green, N blue, O (base) red, O (phosphate) red, O (H2O) orange, H (H2O) small blue spheres, Na purple. Note that most of the counter ions are located in the vicinity of the phosphate groups, with one of the counter ions in the QM region residing in the major groove.

Credit: Uzi Landman/Georgia Tech

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