DOI: 10.1021/jp711271z. Clustering of Glycine Molecules in Aqueous Solution Studied by Molecular Dynamics Simulation

Clustering of Glycine Molecules in Aqueous Solution Studied by Molecular Dynamics Simulation

10.1021/jp711271z

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry B (316)

Bibliography

Hamad, S., Hughes, C. E., Catlow, C. R. A., & Harris, K. D. M. (2008). Clustering of Glycine Molecules in Aqueous Solution Studied by Molecular Dynamics Simulation. The Journal of Physical Chemistry B, 112(24), 7280â7288.

Authors 4

Said Hamad (first)
Colan E. Hughes (additional)
C. Richard A. Catlow (additional)
Kenneth D. M. Harris (additional)

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The larger fluctuations at low concentration reflect the fact that only a small number of glycine molecules are included in the simulation, which leads to imprecision in the results obtained and hence to discrepancies in the calculated diffusion coefficients. The extent of the fluctuations depends on the number of glycine molecules in the simulation, and significantly smaller fluctuations are observed at higher concentrations, for which the number of glycine molecules is higher. The fluctuations observed in the MSD plots arise from the transient aggregation of glycine molecules due to hydrogen bonding, with formation of aggregates of increased size corresponding to a decrease in diffusion coefficient.
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Dates

Type	When
Created	17 years, 3 months ago (May 27, 2008, 4:01 a.m.)
Deposited	2 years, 5 months ago (March 6, 2023, 8:55 p.m.)
Indexed	2 months, 3 weeks ago (June 12, 2025, 7:43 a.m.)
Issued	17 years, 3 months ago (May 27, 2008)
Published	17 years, 3 months ago (May 27, 2008)
Published Online	17 years, 3 months ago (May 27, 2008)
Published Print	17 years, 3 months ago (June 1, 2008)

Funders 0

None

BibTeX

@article{Hamad_2008, title={Clustering of Glycine Molecules in Aqueous Solution Studied by Molecular Dynamics Simulation}, volume={112}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/jp711271z}, DOI={10.1021/jp711271z}, number={24}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Hamad, Said and Hughes, Colan E. and Catlow, C. Richard A. and Harris, Kenneth D. M.}, year={2008}, month=may, pages={7280–7288} }

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