Recent results from molecular dynamics (MD) simulations on hydration of DNA with respect to conformation are reviewed and compared with experimental data. MD simulations of explicit solvent around DNA can now give a detailed model of DNA that not only matches well with the experimental data but prov
Dielectric study on hydration of B-, A-, and Z-DNA
β Scribed by Toshihiro Umehara; Shinichi Kuwabara; Satoru Mashimo; Shin Yagihara
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 1990
- Tongue
- English
- Weight
- 602 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0006-3525
No coin nor oath required. For personal study only.
β¦ Synopsis
Abstract
Dielectric relaxation peak due to bound water was found around 100 MHz in poly(dGβdC) Β· poly(dGβdC) and calf thymus DNA in waterβethanol mixtures with NaCl buffer. Relaxation time and strength show a transition for poly(dGβdC) Β· poly(dGβdC) at anethanol composition C~w~ = 0.45 (w/w) where the structural transition from Bβ to ZβDNA takes place. It has been suggested that the transition is caused by removal of the bound water molecules preferentially from the phosphate groups. If the bound water molecules are removed equally from the phosphate groups and the grooves, the structural transition from B to A takes place. By analogy with hydration of tropocollagen, it was found that 19 water molecules per one nucleotide are at least necessary to keep BβDNA. Thirteen molecules are bound to AβDNA and 9 molecules to ZβDNA. Stringlike multimers are proposed as available structures of the bound water.
π SIMILAR VOLUMES
## Abstract Despite the existence of numerous models to account for the BβZ DNA transition, experimenters have not yet arrived at a conclusive answer to the structural and dynamical features of the BβZ transition. By applying the stochastic difference equation to simulate the BβZ DNA transition, we
Using an iterative approach, we have placed monovalent ("solvated") and divalent (both solvated and " unsolvated") ions around a 20 base pair sequence, (dC-dG),,, in standard B and ZI conformations. The molecule with its attendant ions in the various conformations is subjected to energy minimization