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. Author manuscript; available in PMC: 2012 Apr 18.
Published in final edited form as: Chem Res Toxicol. 2011 Feb 28;24(4):522–531. doi: 10.1021/tx1004002

Figure 6.

Figure 6

(a) Views looking down the helix axis of the intercalation pockets. Note the substantial overlap between C5 and the DB[a,l]P rings in the 14R (+)-isomer, while the analogous C7 in the 14S (–)-isomer is poorly stacked. The structures shown are the best representative structures from the 3.0 – 30.0 ns MD simulations. Color schemes are the same as Figure 2. (b), population distribution of total van der Waals interaction energy between the DB[a,l]P aromatic rings and the intercalation pocket. Ensemble average values and standard deviation (in parentheses) (kcal/mol) are given.