Publications [#284004] of Piotr E. Marszalek

Papers Published

1. Lee, G; Nowak, W; Jaroniec, J; Zhang, Q; Marszalek, PE, Nanomechanical control of glucopyranose rotamers., Journal of the American Chemical Society, vol. 126 no. 20 (May, 2004), pp. 6218-6219, ISSN 0002-7863 [15149204], [doi]
   (last updated on 2023/06/01)

   Abstract:
   Single molecules of beta-1 --> 6-linked d-glucose polysaccharides, when stretched in an atomic force microscope, display a hookean-like elasticity unusual for polymers. High-level ab initio calculations and microsecond-scale molecular dynamics simulations reveal that this elasticity is governed by force-induced rotations of the exocyclic group on the glucopyranose rings from their short and less energetic gt and gg conformations to the extended and high-energy tg state. These observations indicate that a simple stretching of 1 --> 6-linked glucose polysaccharides provide a unique means to control glucopyranose rotamer populations.