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Interaction energy: protein-ligand
- d301108007@tmu.edu.tw
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2 years 8 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
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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- riccardo
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2 years 7 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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