First-principles molecular dynamics simulations of models for the myoglobin active center

High-field NMR spectroscopic techniques

High-field NMR spectroscopic techniques combined with molecular dynamics simulations for the study of the inclusion complexes of α- and β-cyclodextrins with the cognition activator 3-phenoxypyridine sulphate (CI-844)

✍ Maria E. Amato; Kenny B. Lipkowitz; Giuseppe M. Lombardo; Giuseppe C. Pappalardo 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 311 KB 👁 2 views

The formation of complexes and the mode of binding to macrocyclic host molecules (a-and bcyclodextrins, CDs) of the nootropic drug CI-844 (3-phenoxypyridine sulphate, Warner-Lambert/Parke-Davis) were studied using NMR techniques (T-ROESY) complemented by molecular dynamics (MD) protocols which allow