I would like to create peptidomemetics based on a certain known peptide in silico.
For this I am asking if there can be any good references on this topic. (in silico specifically)
What I Want to do is; to create a small library of these peptidomemetics, then to screen their ability to dock a certain active site, then to run a molecular dynamics simulation to check the stability of the complex and the affinity to each of them.
Potential inquiries are;
Which software to use for building?
Which software for docking?
Which software to get parameters for these peptidomemetic to run the Mds? Or is there a preferred forcefield for these compounds?
Or
Should I deal with them in the same way as small molecules (this can be an answer that reliefs me at the end)