Folding of model heteropolymers by configurational-bias Monte Carlo

J.I. Siepmann and M. Sprik, "Folding of model heteropolymers by configurational-bias Monte Carlo," Chem. Phys. Lett. 199, 220-224 (1992).


The aim of this Letter is to show that the novel configurational-bias Monte Carlo technique is well suited for the global optimization of polymer structures. For this purpose the folding of two simple model heteropolymers has been studied. First, we report results of calculations of a two-dimensional chain of freely-jointed Lennard-Jones beads of different sizes which folds into a spiral. The second model utilizes chains which are constructed from repeated sequences of ten different monomer beads, thereby favoring a helical structure as its ground state.

Final configurations of two-dimensional polymers consisting of 6 1 Lennard-Jones beads.