Simulating Mutant Proteins

Hi All,

I was wondering if anyone has good resources on simulating mutant proteins. As in, manipulating structures and running GROMACS simulations. I am not sure if this is common practice or if it is unacceptable for a production run. Any resources, opinions, or literature would be greatly appreciated.


If it’s a pdb file, Rosetta would be a go to tool to just mutate the residues. You’d have to get an academic license (it’s very easy), then I’d point you towards:

That has the tools for you to generate a mutant pdb from the wildtype pdb that looks reasonable. From then on just normal GROMACS.