Folding Polymer Chains

摘要

Molecular dynamics simulations are used to study helix formation in a simple model polymer chain that is subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under gradual cooling are followed until each reaches a state from which no further change is possible. The interactions are chosen so that the true ground state is a helix, and a high proportion of the simulation runs do succeed in reaching this state.