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Nucleic Acids Research, 2002, Vol. 30, No. 8 1782-1788
© 2002 Oxford University Press

Calculation of hydrodynamic properties of small nucleic acids from their atomic structure

M. X. Fernandes, A. Ortega, M. C. López Martínez and J. García de la Torre*

Departamento de Química Física, Facultad de Química, Universidad de Murcia, 30071 Murcia, Spain

Hydrodynamic properties (translational diffusion, sedimentation coefficients and correlation times) of short B-DNA oligonucleotides are calculated from the atomic-level structure using a bead modeling procedure in which each non-hydrogen atom is represented by a bead. Using available experimental data of hydrodynamic properties for several oligonucleotides, the best fit for the hydrodynamic radius of the atoms is found to be ~2.8 Å. Using this value, the predictions for the properties corresponding to translational motion and end-over-end rotation are accurate to within a few percent error. Analysis of NMR correlation times requires accounting for the internal flexibility of the double helix, and allows an estimation of ~0.85 for the Lipari–Szabo generalized order parameter. Also, the degree of hydration can be determined from hydrodynamics, with a result of ~0.3 g (water)/g (DNA). These numerical results are quite similar to those found for globular proteins. If the hydrodynamic model for the short DNA is simply a cylindrical rod, the predictions for overall translation and rotation are slightly worse, but the NMR correlation times and the degree of hydration, which depend more on the cross-sectional structure, are more severely affected.

* To whom correspondence should be addressed. Tel: +34 968 36 7426; Fax: +34 968 36 4148; Email: jgt{at}um.es


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