Efficient enzyme-catalyzed synthesis of peptide secondary amides for use as serine proteinase inhibitors

Peptide mimetics as enzyme inhibitors: U

Peptide mimetics as enzyme inhibitors: Use of free energy perturbation calculations to evaluate isosteric replacement for amide bonds in a potent HIV protease inhibitor

✍ Piotr Cieplak; Peter A. Kollman 📂 Article 📅 1993 🏛 Springer Netherlands 🌐 English ⚖ 935 KB

We present the application of free energy perturbation theory/molecular dynamics to predict the consequence of replacing each of the seven peptide bonds in the potent HIV protease inhibitor JG365: ACE (acetyl)-Ser-Leu-Asn-HEA (hydroxyethylamine analog of Phe-Pro)-Ile-Val-NME (N-methyl) by ethylene o