Do free computer programs exist that can simulate drug permeability in bacterial membranes?

Do free computer programs exist that can simulate drug permeability in bacterial membranes?

We are searching data for your request:

Forums and discussions:
Manuals and reference books:
Data from registers:
Wait the end of the search in all databases.
Upon completion, a link will appear to access the found materials.

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.

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.


  1. Isadoro

    What is it the word means?

  2. Mathias

    There is something in this. I agree with you, thanks for the explanation. As always, all ingenious is simple.

  3. Isreal

    In my opinion you are not right. Write to me in PM, we will discuss.

  4. Drust

    In your place I appeal for help in search engines.

  5. Mezijas

    Bravo, your useful opinion

  6. Negis

    After reading, even me, the topic became interesting.

  7. Mogore

    Between us, I would have received otherwise.

  8. Tujas

    What phrase... super, excellent idea

Write a message