[gmx-users] Cyclodextrin_Ligand_Protein System

marawan hussain marawanhussain at yahoo.com
Thu Aug 29 12:32:54 CEST 2013

Dear GROMACS Users/Developers,
I am asking if it is reasonable to carry out simulation (SMD/PMF) for two hosts together with one ligands. My system is a drug carrier (Cyclodextrin) which i want to push the ligand out of it and move toward the protein active site using SMD and follow possible reaction path using PMF. Is it a valid technique, What are the caveats that i should pay attention to..?

Thanks in advance

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