GROMACS version: 2019.2-4
Dear Gromacs Users,
is it possible to do a chirality inversion with the FEP package?
I have not found examples in pubblications.
Thank you for your kind attention
One can use the free energy code to mutate any group to anything else, so yes, chirality inversion is possible by simply swapping the two relevant substituents via transformation of the atom types, charges, and bonded structure.
Is this transformation going to happen through the deletion and the rebuilding of the substituent or is it possible to just swap the substituents on the relevant stereogenic center? e.g if one substituent is a proton and the other a longer chain of atoms is it possible to do a double-topology approach by keeping the position of the longer chain and not just regrowing the substituent? I am not sure if it is possible to do so. Thanks!