Atomic detail investigation of the structure and dynamics of DNA.RNA hybrids: a molecular dynamics study.

ABSTRACT: DNA.RNA hybrid duplexes are biologically important molecules and are shown to have potential therapeutic properties. To investigate the relationship between structures, energetics, solvation and RNase H activity of hybrid duplexes in comparison with pure DNA and RNA duplexes, a molecular dynamics study using the CHARMM27 force field was undertaken. The structural properties of all four nucleic acids considered are in very good agreement with the experimental data. The backbone dihedral angles and the puckering of the (deoxy)ribose indicate that the purine rich strands retain their A-/B-like properties but the pyrimidine rich DNA strand undergoes A-B conformational transitions. The minor groove widths of the hybrid structures are narrower than those in the RNA duplex, a requirement for RNas

SUBMITTER: Priyakumar UD 

PROVIDER: S-EPMC2867233 | biostudies-literature | 2008 Feb

REPOSITORIES: biostudies-literature