During MD simulation, a ligand stays in the pocket for initial 20 ns and then goes into the solvent. Again between 40 ns and 45 ns it binds to the same pocket. What can be the possible reason(s)?
I follow the instructions on .......... GROMACS Tutorial Protein-Ligand Complex Justin A. Lemkul, Ph.D. Virginia Tech Department of...
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kindly reply me. Thanking you in advance.
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