Comparison of protein solution structures refined by molecular dynamics simulation in vacuum, with a generalized Born model, and with explicit water

Conformational sampling by NMR solution

Conformational sampling by NMR solution structures calculated with the program DIANA evaluated by comparison with long-time molecular dynamics calculations in explicit water

✍ Berndt, Kurt D.; Güntert, Peter; Wüthrich, Kurt 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 1002 KB

The NMR solution structure of bovine pancreatic trypsin inhibitor (BPTI) obtained by distance geometry calculations with the program DIANA is compared with groups of conformers generated by molecular dynamics (MD) simulations in explicit water at ambient temperature and pressure. The MD simulations