Uncovering the underlying physical mechanisms of biological systems via quantification of landscape and flux

Xu Li^{1, †,}, Chu Xiakun¹, Yan Zhiqiang¹, Zheng Xiliang¹, Zhang Kun¹, Zhang Feng¹, Yan Han¹, Wu Wei¹, Wang Jin^{1, 2, ‡,}

Free energy landscape quantifications ofα-MoRE binding–folding to its partner. (a) Schematic representations ofα-MoRE in solution and binding complex with its partner. (b) Cluster analysis ofα-MoRE derived from REMD simulations and chemical shift compared with experiments. The top eight clusters are shown to occupy 70.5% of the population of the trajectory at 298 K. (c) Binding–folding free energy landscape from hybrid SBM. (d) Schematic illustration of kinetic divide-and-conquer binding for IDPs.^[61]