normal Interaction energy: protein-ligand

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2 years 10 months ago #9098 by d301108007@tmu.edu.tw
Interaction energy: protein-ligand was created by d301108007@tmu.edu.tw
Hi,
Is it possible to obtain binding energy value from MD simulation using coarse-grain between protein and ligand? I found in atomistic method, there is specific calculation for that by performing the PMF. Kindly suggest,
thank you very much.

BR,
Putri

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2 years 9 months ago #9115 by riccardo
Replied by riccardo on topic Interaction energy: protein-ligand
You can apply the same techniques that you apply to all-atom simulations to coarse-grained, and hence Martini simulations. So, you can compute PMFs with Martini.

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