Computer simulation of protein folding

• Levitt, Michael
;
• Warshel, Arieh

Abstract

A new and very simple representation of protein conformations has been used together with energy minimisation and thermalisation to simulate protein folding. Under certain conditions, the method succeeds in `renaturing' bovine pancreatic trypsin inhibitor from an open-chain conformation into a folded conformation close to that of the native molecule.