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. 2015 Jan 27;9(12):1604–1612. doi: 10.4161/15592294.2014.988043

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© 2014 The Author(s). Published with license by Taylor & Francis Group, LLC

© Alexandra T P Carvalho, Leonor Gouveia, Charan Raju Kanna, Sebastian K T S Wärmländer, Jamie A Platts, and Shina Caroline Lynn Kamerlin

This is an Open Access article distributed under the terms of the Creative Commons Attribution-Non-Commercial License (http://creativecommons.org/licenses/by-nc/3.0/), which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited. The moral rights of the named author(s) have been asserted.

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Figure 4. — Top: Radial distribution functions for the added cytosine methyl group (red) in the 3-DNA sequence and the corresponding hydrogen in the unmodified base (black). Integration of the first peak for the 3-DNA structure results in 10 water molecules, whereas the first peak for unmethylated corresponds to 7 water molecules. The difference is caused by the water molecule's CH…O dipole-dipole interactions with the methyl group. Bottom: Radial distribution functions for one of the amino hydrogens (atom H41) in the methylated (red) and unmodified (black) cytosine in the 3-DNA sequence. Compared to the methylated sequence, the WT amino hydrogen has a much higher probability of interacting with a water molecule.