MSM are coarse grain statistical models that allow extracting equilibrium properties such as the binding free energy61. In order to build our MSM, we split the conformational space using the Voronoi decomposition, clustering the ligand's center of mass and using the cluster centers as seeds. ...
The molecular structure of HP-β-CD was obtained by modifying specific hydroxyl groups, and the energy optimisation was performed. The 3D structure of GSE was obtained from the ChemSpider database (ChemSpider ID: 32079101), plotted with chemdraw, loaded into ChembioDraw Ultra (Version 1.3.0, ...