%0 Journal Article %1 BIP:BIP22004 %A Xia, Junchao %A Case, David A. %D 2012 %I Wiley Subscription Services, Inc., A Wiley Company %J Biopolymers %K Glycans %N 5 %P 289--302 %R 10.1002/bip.22004 %T Sucrose in aqueous solution revisited, Part 2: Adaptively biased molecular dynamics simulations and computational analysis of NMR relaxation %U http://dx.doi.org/10.1002/bip.22004 %V 97 %X We report 100 ns molecular dynamics simulations, at various temperatures, of sucrose in water (with concentrations of sucrose ranging from 0.02 to 4M), and in a 7:3 water-DMSO mixture. Convergence of the resulting conformational ensembles was checked using adaptive-biased simulations along the glycosidic Φ and ψ torsion angles. NMR relaxation parameters, including longitudinal (R1) and transverse (R2) relaxation rates, nuclear Overhauser enhancements (NOE), and generalized order parameter (S2) were computed from the resulting time-correlation functions. The amplitude and time scales of molecular motions change with temperature and concentration in ways that track closely with experimental results, and are consistent with a model in which sucrose conformational fluctuations are limited (with 80–90% of the conformations having ϕ−ψ values within 20° of an average conformation), but with some important differences in conformation between pure water and DMSO-water mixtures. © 2011 Wiley Periodicals, Inc. Biopolymers 97: 289–302, 2012.

@article{BIP:BIP22004, abstract = {We report 100 ns molecular dynamics simulations, at various temperatures, of sucrose in water (with concentrations of sucrose ranging from 0.02 to 4M), and in a 7:3 water-DMSO mixture. Convergence of the resulting conformational ensembles was checked using adaptive-biased simulations along the glycosidic Φ and ψ torsion angles. NMR relaxation parameters, including longitudinal (R1) and transverse (R2) relaxation rates, nuclear Overhauser enhancements (NOE), and generalized order parameter (S2) were computed from the resulting time-correlation functions. The amplitude and time scales of molecular motions change with temperature and concentration in ways that track closely with experimental results, and are consistent with a model in which sucrose conformational fluctuations are limited (with 80–90% of the conformations having ϕ−ψ values within 20° of an average conformation), but with some important differences in conformation between pure water and DMSO-water mixtures. © 2011 Wiley Periodicals, Inc. Biopolymers 97: 289–302, 2012.}, added-at = {2012-04-23T12:53:30.000+0200}, author = {Xia, Junchao and Case, David A.}, biburl = {https://www.bibsonomy.org/bibtex/25f642918701d357373c3056c7eb1eb3f/claudia89}, description = {Sucrose in aqueous solution revisited, Part 2: Adaptively biased molecular dynamics simulations and computational analysis of NMR relaxation - Xia - 2011 - Biopolymers - Wiley Online Library}, doi = {10.1002/bip.22004}, interhash = {0460a98ac626ab15051ce5f8cc86cd00}, intrahash = {5f642918701d357373c3056c7eb1eb3f}, issn = {1097-0282}, journal = {Biopolymers}, keywords = {Glycans}, number = 5, pages = {289--302}, publisher = {Wiley Subscription Services, Inc., A Wiley Company}, timestamp = {2012-04-26T11:58:32.000+0200}, title = {Sucrose in aqueous solution revisited, Part 2: Adaptively biased molecular dynamics simulations and computational analysis of NMR relaxation}, url = {http://dx.doi.org/10.1002/bip.22004}, volume = 97, year = 2012 }