I need to make dictionaries for a ligand that includes an unnatural amino acid (D chirality, and unnatural side‐chain) amongst a short sequence of natural amino acids. Sounds easy, but how to do it? I’m thinking of first making my unnatural amino acid in isolation, then using an editor to fix up the generated dictionaries to have the correct partial charges etc. for the main‐chain atoms, using standard dictionary entries as a template. Is there a better or sounder way to do it?
Thanks, -- Ian ◎
