Related Experiment Video
Updated: May 14, 2026

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
Published on: March 1, 2022
How the all-atom simulation and the ising-based theory reconcilewith each other on the helix-coil transition
Abstract:
In this report, we addressed a somewhat basic question about how the twoextreme models, the all-atom model and the Ising-based model, can beconsistent with each other regarding the polypeptide helix-coil transition.Comparisons of several physical properties were made between the resultsof the all-atom simulations and those of the Ising-based theories. Fromthe equilibrium point of view, the two models were found to exhibit aqualitatively similar trend, which is significant considering the extremedifference in precision between the two models. On the other hand, fromthe kinetic viewpoint, there appeared a difference in relaxation behaviorbetween the two models; i.e., so-called stretched exponential relaxationwas observed in the all-atom simulation whereas the kinetic Ising modelshowed simple exponential relaxation. A plausible source of the observeddifference is briefly discussed.
Related Concept Videos
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
Transition State Theory
Spin–Spin Coupling: One-Bond Coupling
MO Theory and Covalent Bonding
Cooperative Allosteric Transitions
Cooperative Allosteric Transitions

