Fig. 1From: Development of a group contribution method for estimating free energy of peptides in a dodecane-water system via molecular dynamic simulationsSchematic representation of MD using the coupling parameter λ. The final value of Gibbs free energy change is obtained as the summation of the Gibbs free energy changes between the initial state and the final state using the intermediate λ-states. All the simulations were carried out using those six λ-states Back to article page