[gmx-users] Determining a ligands permeability

Du, Yu duyu at sioc.ac.cn
Sun Nov 5 13:40:56 CET 2017


I don't study the membrane permeability of small molecules and can't give related papers.

All in all, you need to first successfully simulate the lipid-small molecule system and then enhanced sampling because of the time scale of ligand diffusing across the membrane.

There are some approaches to study it, such as, Metadynamics and steer MD.

For Metadynamics, you can use the PLUMED with GMX and exercise larger confining potential if the ligand further away from the membrane in the water. Then, compare the chance or time that one ligand can penetrate across the entire or in the half of membrane. You can add excessive ligands in the water.

For steer MD, you can follow Justin's tutorial. In both approaches, lipids should be under some position restraints.


> -----Original Messages-----
> From: "Chetan Puri" <chetanpuris at gmail.com>
> Sent Time: 2017-11-05 19:39:47 (Sunday)
> To: gmx-users at gromacs.org
> Cc: 
> Subject: [gmx-users] Determining a ligands permeability
> I have tried to do an umbrella sampling for a ligand (drug) and membrane as
> per the gromacs tutorial. Now i want to calculate permeability and
> diffusibility for this ligand, so can anyone suggest how to proceed further.
> Since there is some literature available but it does not show the proper
> method applied.
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