Digitale Medien
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
102 (1995), S. 3830-3834
ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
We report two 1 ns molecular dynamic (MD) simulations on Z-DNA for which the long-range Coulomb terms are explicitly evaluated by the Particle–Mesh–Ewald method [J. Chem. Phys. 98, 10089 (1993)]. The starting structures were based on the 1 A(ring) resolution crystallographic structure of Gessner et al. [J. Bio. Chem. 264, 7921 (1989)]. The average simulation structures of the DNA compare well to the crystallographic structure; the root-mean-square position deviations for the DNA double-strand heavy atoms are approximately 0.5 A(ring). Watson–Crick hydrogen bonding patterns are preserved without invoking constraints. These results emphasize the importance of proper treatment of the long-range forces for highly ionic systems. © 1995 American Institute of Physics.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.468564
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