Question: Automation for Energy Minimizing protien structure
gravatar for yashwanthakumar
19 days ago by
yashwanthakumar0 wrote:

I have nearly 100 pdb structures to be energy minimized. I need a tool or script to run multiple energy minimization at a stretch. My actual work is to predict the changes in function of a protein with few mutations. So I m in search of automating this process. This is ligand-protein structure.

ADD COMMENTlink modified 19 days ago by fracarb810 • written 19 days ago by yashwanthakumar0
gravatar for fracarb8
19 days ago by
fracarb810 wrote:

Have a look at gromacs ( You can either use bash to wrap the gromacs calls (as I did) and batch process the pdbs or you can have a look at one of the wrappers on github. There is a bit of set up to do, but their documentation is quite good.

You may want to consider running some docking or MD simulations if you want to full study the ligand-protein bind over time.

During my Phd I study the effect of single point mutation of a protein structure, and gromacs was my tool of choice.

ADD COMMENTlink modified 19 days ago • written 19 days ago by fracarb810

I have been using gromacs for energy minimization following some tutorial (Tutorial link: ) But i have to manipulate the topology files manually for that reason only I m searching for some GUI based or any scripts.Please go through the step in the link above and give me a suggestion to automate that tutorial.

ADD REPLYlink written 19 days ago by yashwanthakumar0

It depends a bit where your mutations are. The topology of your 100 proteins are likely to be exactly the same, but for few residues. You can generate the topology for the wild-type and then replace the coordinates of the mutate residues, to obtain all the mutants you want.

The quickest way could be to use the "mutagenesis" function in pymol to mutate your residues programmatically (see A few lines of python should do the trick.

You can then replace the new coordinates using sed

ADD REPLYlink modified 15 days ago • written 15 days ago by fracarb810

Thanks for your reply. i have all the mutated pdb files now. I have to perform energy minimization for all the mutated structures. I cant run gromacs for all mutated structures one by one so I have to find a way for automating that.

ADD REPLYlink written 6 days ago by yashwanthakumar0

bash is your friend here :D I would suggest to have a look at github as there are several gromacs wrappers (e.g. GromacsWrapper).

If you need inspiration to write your own piece of code, you can have a look at the project I used.

Note that it is massively outdated: doitGROMACS_equilib

ADD REPLYlink modified 6 days ago • written 6 days ago by fracarb810
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