Strategy for Validation of the Optimal Temperature of the Enzyme-Substrate Complex by Molecular Dynamics Simulation

Molecular dynamics simulations provide an understanding of molecular interactions and give us a measure of the affinity as a function of environmental variables such as temperature. The simulation provides us with information about the number of hydrogen bonds formed, RMSD and potential energy. The study aims to compare the affinity of the Phytoene-β-carotene synthase - geranylgeranyl pyrophosphate complex by varying temperatures and allows us to validate the optimal value for the enzymatic reaction.