I have binding free energy of some organic molecules on a surface, computed through Umbrella sampling. For now, I only have experimental data on the binding energy of some of these molecules. Is it possible to break the binding free energy into both enthalpic and entropic contribution, and calculate the binding energy from MD simulations, or can we quantify the binding free energy into some experimental values like the adsorption equilibrium constant? Thank you.

  • $\begingroup$ Breaking down binding free energy into enthalpic and entropic contributions is technically possible. The enthalpic contribution is easy to get. It is the difference in average potential energy between bound and unbound states. Entropic Contribution is trickier. One common approach is to perform normal mode analysis to find out the vibrational frequencies of the system in both bound and unbound states. $\endgroup$ Sep 14 at 11:19


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