Interaction of water with DNA single and double helix in the B conformation

✍ Scribed by E. Clementi; G. Corongiu

• Publisher: John Wiley and Sons
• Year: 1979
• Tongue: English
• Weight: 987 KB
• Volume: 16
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560160424

✦ Synopsis

Abstract

The interaction energy between water and B‐DNA in the single and double helix is computed at a number of planar cross sections perpendicular to the helix long axis and for a few cylindrical surfaces enclosing the helix. In addition, Monte Carlo simulations are presented for a small cluster of water around regions of energy minima. On the base of these simulations the structure of water for B‐DNA in solution, the quaternary structure of B‐DNA, is proposed and discussed. The intermolecular interaction used in the Monte Carlo computation has been derived from ab initio computations of complexes between water and the DNA bases, diethylphosphate, a ribose derivative, and other model compounds.