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Issue 14, 2010
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Hydration of nucleic acid bases: a Car–Parrinello molecular dynamics approach

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Abstract

Comprehensive study on interactions between nucleic acid bases (NABs) and bulk water environment has been performed with use of Car–Parrinello molecular dynamics. Detailed analysis of average number, lifetimes and mobility of water molecules, orientation and 3D organization of hydrogen bond network in the first hydration shell of adenine, guanine, cytosine and thymine has been carried out. Effect of hydration by bulk water environment has been compared with the data from polyhydrated complexes of NABs. During bulk water hydration the presence of mixed Hw⋯N/Hw⋯π type of bonding is detected for imino nitrogen atoms. The formation of three hydrogen bonds to carbonyl groups reflects the significance of polarizing effects of aqueous environments. Hydration of hydrophobic sites revealed the presence of extremely weak bonding. Hydration of C6–H6 site of thymine is standing significantly apart from the hydration of other hydrophobic sites. An average coordination numbers of adenine, guanine, cytosine and thymine in bulk water environment are 6.87, 8.52, 6.12 and 6.42 water molecules, correspondingly. The lifetime of water molecules in the first hydration shell varies from 1 to 3 ps. Some differences in hydration studied by CPMD (bulk water) and quantum chemical (less than 20 water molecules) methods indicate a significant effect of the second hydration shell on structure and properties of the first hydration shell for the considered compounds.

Graphical abstract: Hydration of nucleic acid bases: a Car–Parrinello molecular dynamics approach

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Publication details

The article was received on 13 Nov 2009, accepted on 27 Jan 2010 and first published on 27 Feb 2010


Article type: Paper
DOI: 10.1039/B923930H
Citation: Phys. Chem. Chem. Phys., 2010,12, 3363-3375
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    Hydration of nucleic acid bases: a Car–Parrinello molecular dynamics approach

    A. Furmanchuk, O. Isayev, O. V. Shishkin, L. Gorb and J. Leszczynski, Phys. Chem. Chem. Phys., 2010, 12, 3363
    DOI: 10.1039/B923930H

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