A new approach to calculate the hydration of DNA molecules
Conference
·
OSTI ID:10185664
- Los Alamos National Lab., NM (United States)
- Max-Planck-Institut fuer Biophysikalische Chemie (Karl-Friedrich-Bonhoeffer-Institut), Goettingen (Germany)
A new method to calculate approximate water density distributions around DNA is presented. Formal and computational simplicity are emphasized in order to allow routine hydration studies. The method is based on the application of pair and triplet correlation functions of water-oxygen calculated by computer simulation. These correlation functions are combined with the configurational data of the electronegative atoms on DNA (oxygen and nitrogen) taken from crystal structures. For three B-DNA structures water density distributions are calculated and discussed. The observed characteristic features agree well with the prevalent picture from experiments. The minor groove shows a more structured hydration than the major groove. Also, the minor groove hydration of A{center_dot}T basepair tracts differs from that found in G{center_dot}C basepair regions. In A{center_dot}T tracts single peaks of high water density appear, whereas in G{center_dot}C regions the minor groove is occupied by two side-by-side ribbons of water.
- Research Organization:
- Los Alamos National Lab., NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 10185664
- Report Number(s):
- LA-UR--93-3013; CONF-9306237--3; ON: DE93040130
- Country of Publication:
- United States
- Language:
- English
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