Preferential solvation of glucose and talose in water–acetonitrile mixtures: a molecular dynamics simulation study

Literature Information

Publication Date 2010-02-03
DOI 10.1039/B922550A
Impact Factor 3.676
Authors

Giacomo Saielli, Alessandro Bagno


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Abstract

We have investigated the preferential solvation of four carbohydrates, namely α- and β-glucose and α- and β-talose, in mixtures of water and acetonitrile. The structure of the solvation shell, obtained by means of molecular dynamics simulation, has been analyzed using radial and spatial distribution functions. In agreement with available experimental data, water is found to preferentially solvate the sugars. The micro-heterogeneity of the mixture, with clusters of hydrogen-bonded water molecules and clusters of dipole–dipole interacting acetonitrile molecules, favours the solvation of the carbohydrates by the water clusters. This, in turn, causes a stronger intermolecular NOE of the alkyl sugar protons with water than with acetonitrile.

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DOI: 10.1039/C9CP90144B

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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