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I am currently trying to make derivatives of a molecule in hopes of making it more permeable to bacterial membranes. I wanted to know whether there are any bacterial membrane simulating programs where I can dock my molecule and see its predicted permeability. Preferably, I would like to use a free program that is known to be trustable/accurate.

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    $\begingroup$ I think it would be helpful if you could specify what type of molecules you are dealing with and what kind of derivatives you are thinking about. There is a nice answer below for peptides, but e.g. for hydrophobic molecules, the considerations will be completely different. $\endgroup$
    – Victor Chubukov
    Commented Aug 19, 2016 at 4:22
  • $\begingroup$ Also, gram positive, or gram negative bacteria? $\endgroup$
    – Victor Chubukov
    Commented Aug 19, 2016 at 4:24

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I currently work alongside many biologists that are working on simulations of anti-microbial peptides in the membrane. These seem to have a similar mechanism to what you're aiming for — permeating the lipid bilayer.

Presumably you have already come to the conclusion that molecular dynamic simulations are probably a good shot for exploring what may happen at an atomistic and energetic level. Software does exist, but an accurate answer from a project like this may take months of work and time on an HPC cluster.

The only software recommended by PDB (trustworthy) explicitly for membrane systems is GROMACS (and it's free!). This has documentation on membrane simulation which I have used in the past. However you will need to be very careful in both designing the simulation and analyzing the output, and an expert guiding hand may be required.

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    $\begingroup$ Gromacs is very good. But it has a steep learning curve, which is to be expected from the complexity of the simulations. $\endgroup$
    – a06e
    Commented Sep 10, 2017 at 23:50
  • $\begingroup$ @becko This is a good point, but I'd say one would struggle to find any aspect of scientific interrogation that doesn't have a steep learning curve! $\endgroup$
    – James
    Commented Sep 18, 2017 at 3:18

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