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Langevin dynamics simulations reveal biologically relevant folds arising from the incorporation of a torsional potential
, G.G. Pereira, M.A.K. Williams
Published in
2010
PMID: 20471987
Volume: 265
   
Issue: 3
Pages: 245 - 249
Abstract
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. © 2010 Elsevier Ltd.
About the journal
JournalJournal of Theoretical Biology
ISSN00225193