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Bounty Finder
Bounty Finder
1:40 PM
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Q: Why are ligands restrained when simulating a protein-ligand complex with MD?

scamanderCurrently I'm doing an MD simulation of a protein-ligand complex using GROMACS. In the tutorial it mentioned the process of Restraining the Ligand. Why do we do it? Is it absolutely necessary?

molecular-dynamics gromacs proteins docking
 

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