Understanding sequence effect in DNA bending elasticity by molecular dynamic simulations

Xiao-Wei Qiang,Hai-Long Dong,Kai-Xin Xiong,Wenbing Zhang,Zhi-Jie Tan

Table 3. Effects of helical parameters on electrostatic energy for the grooved DNA modela.

Helical rise Helical twist Helical radius Minor groove width 3.2 → 3.4 Å 33.0 → 35.0° 10.0 → 10.2Å 4.0 → 6.0 Å Eel(θ = 0°) (kBT) 614 ↓ 610 ↓ 611 ↓ 617 ↓ 609 609 610 610 △Eel(θ = 40°) (kBT) 3.7 ↓ 3.4 ↓ 1.9 ↑ 4.6 ↓ 0.8 1.3 4.0 3.2