ArticleBiopolymers2012
Sucrose in aqueous solution revisited, Part 2: adaptively biased molecular dynamics simulations and computational analysis of NMR relaxation.
Article in Biopolymers, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed.
- Using molecular dynamics trajectories to predict nuclear spin relaxation behaviour in large spin systems.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2021Article
- A Solution NMR Approach To Determine the Chemical Structures of Carbohydrates Using the Hydroxyl Groups as Starting Points.ACS omega · 2018Article
- Direct NOE simulation from long MD trajectories.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2016Article
- NMR relaxation in proteins with fast internal motions and slow conformational exchange: model-free framework and Markov state simulations.The journal of physical chemistry. B · 2013Article
- Sucrose in aqueous solution revisited, Part 1: molecular dynamics simulations and direct and indirect dipolar coupling analysis.Biopolymers · 2012Article
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2 authors.
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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.
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