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

Clementi E. | Zendy; Corongiu G. | Zendy

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

Author(s) -

Clementi E.,

Corongiu G.

Publication year - 1979

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560160424

Subject(s) - helix (gastropod) , monte carlo method , chemistry , dna , crystallography , intermolecular force , maxima and minima , ab initio , planar , computation , computational chemistry , molecule , biology , ecology , mathematical analysis , biochemistry , statistics , computer graphics (images) , mathematics , organic chemistry , algorithm , snail , computer science

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.

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