Efficient Equilibrium Sampling of All-Atom Peptides using Library-Based Monte Carlo

Rapid sampling of all-atom peptides usin

Rapid sampling of all-atom peptides using a library-based polymer-growth approach

✍ Artem B. Mamonov; Xin Zhang; Daniel M. Zuckerman 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 932 KB

## Abstract We adapted existing polymer growth strategies for equilibrium sampling of peptides described by modern atomistic forcefields with a simple uniform dielectric solvent. The main novel feature of our approach is the use of precalculated statistical libraries of molecular fragments. A molec