Molecular Dynamics Simulations of the d(T·A·T) Triple Helix

摘要: Molecular dynamics (MD) simulations have been used to study the dynamical and time-averaged characteristics of DNA triple helix d(T)10·d(A)10·d(T)10. The structures sampled during trajectory resemble closely B-type model for triplex proposed on basis NMR data, although there are some subtle differences. Alternative P- A-type conformations triplex, suggested from X-ray experiments, not predicted contribute significantly structure in solution. Comparison with best available experimental data supports correctnes MD-generated structures. analysis collected gives a detailed picture triple-helix DNA. A new interesting pattern hydration, specific DNA, is an important observation. results suggest that molecular can be useful novel nucleic acid