Temperature Dependence of Hydroxymethyl Group Rotamer Populations in Cellooligomers.


Empirical force fields for computer simulations of carbohydrates are often implicitly assumed to be valid also at temperatures different from room temperature for which they were optimized. Herein, the temperature dependence of the hydroxymethyl group rotamer populations in short oligosaccharides is investigated using molecular dynamics simulations and NMR… (More)
DOI: 10.1021/acs.jpcb.5b02866


Cite this paper

@article{dOrtoli2015TemperatureDO, title={Temperature Dependence of Hydroxymethyl Group Rotamer Populations in Cellooligomers.}, author={Thibault Angles d'Ortoli and Nils A Sj{\"o}berg and Polina Vasiljeva and Jonas Lindman and G{\"o}ran Widmalm and Malin Bergenstr{\aa}hle-Wohlert and Jakob Wohlert}, journal={The journal of physical chemistry. B}, year={2015}, volume={119 30}, pages={9559-70} }