Note to users. If you're seeing this message, it means that your browser cannot find this page's style/presentation instructions -- or possibly that you are using a browser that does not support current Web standards. Find out more about why this message is appearing, and what you can do to make your experience of our site the best it can be.

Science 31 January 1992:
Vol. 255. no. 5044, pp. 597 - 599
DOI: 10.1126/science.1736362
Prev | Table of Contents | Next

Articles

Science, Vol 255, Issue 5044, 597-599
Copyright © 1992 by American Association for the Advancement of Science

articles

Toward a dynamical structure of DNA: comparison of theoretical and experimental NOE intensities

JM Withka, S Swaminathan, J Srinivasan, DL Beveridge, and PH Bolton

Chemistry Department, Wesleyan University, Middletown, CT 06459.

Comparisons of experimental and calculated interproton nuclear Overhauser effect (NOE) buildup curves for duplex d(CGCGAATTCGCG)2 have been made. The calculated NOEs are based on molecular dynamics simulations including counterions and water and on the single-structure canonical A, B, and crystal forms. The calculated NOE effects include consideration of the motions of individual interproton vectors and the anisotropic tumbling of the DNA. The effects due to inclusion of anisotropic tumbling are much larger than those due to the local motion, and both improve the agreement between calculated and experimental results. The predictions based on the dynamical models agree significantly better with experiment than those based on either of the canonical forms or the crystal structure.


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Solution Structure of Taxol Determined Using a Novel Feedback-Scaling Procedure for Noe-Restrained Molecular Dynamics.
R. E. Cachau, R. Gussio, J. A. Beutler, G. N. Chmurny, B. D. Hilton, G. M. Muschik, and J. W. Erickson (1994)
International Journal of High Performance Computing Applications 8, 24-34
   Abstract »    PDF »


To Advertise     Find Products

Science. ISSN 0036-8075 (print), 1095-9203 (online)