Langevin dynamics simulations reveal biologically relevant folds arising from the incorporation of a torsional potential.
The conformational behaviour of polymer chains has been examined using Langevin dynamics simulation techniques. Polymer chains were modelled as "beads" undergoing Brownian motion in a defined potential that accounted for stretching, bending and solvation energies. As expected, the competition between chain stiffness and solvent interactions was found to yield standard swollen or collapsed configurations in good or poor solvents, respectively. However, when a torsional term was introduced into the model, additional biologically relevant conformations such as helices, sheets, turns and hairpins naturally arose.
Anjukandi
Padmesh
P
Institute of Fundamental Sciences, Massey University, Private Bag 11222, Palmerston North, New Zealand.
Pereira
Gerald G
GG
Williams
Martin A K
MA
D003198:Computer Simulation; D008956:Models, Chemical; D008968:Molecular Conformation; D011108:Polymers / Q000737:chemistry*; D054159:Torsion, Mechanical
D011108:Polymers