Molecular dynamic simulation and docking energy to forecast the stability of βCyD-complexes in water solution

Abstract

Establishment of molecular modelling able to simulate the behaviour of the βCyD-complexes in aqueous solution was studied by applying the fundamentals of classic mechanics. The existence of stable complexes was experimentally determined by the findings of 1H NMR NOE (Nuclear Overhauser Effect) experiments in aqueous solution. A `training set' of molecules was chosen to test the ability of the mathematic models to describe the behaviour of βCyD-complexes. A `test set' group of molecules was defined to better confirm the validity of the proposed models. Based on the results, molecular modelling seems to be a useful tool for forecasting the behaviour of βCyD-complexes in water solution since the results of the mathematic models are close to the experimental findings obtained from NOE experiments.