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Molecular Dynamics Investigation of Dipeptide - Transition Metal Salts in Aqueous Solutions
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
2010 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 114, no 49, 16632-16640 p.Article in journal (Refereed) Published
Abstract [en]

Molecular dynamics (MD) simulations of glycylglycine dipeptide with transition metal ions (Mn2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) in aqueous solutions have been carried out to get an insight into the solvation structure, intermolecular interactions, and salt effects in these systems. The solvation structure and hydrogen bonding were described in terms of radial distribution function (RDF) and spatial distribution function (SDF). The dynamical properties of the solvation structure were also analyzed in terms of diffusion and residence times. The simulation results show the presence of a well-defined first hydration shell around the dipeptide, with water molecules forming hydrogen bonds to the polar groups of the dipeptide. This shell is, however, affected by the strong electric field of divalent metal ions, which at higher ion concentrations lead to the shift in the dipeptide−water RDFs. Higher salt concentrations lead also to increased residence times and slower diffusion rates. In general, smaller ions (Cu2+, Zn2+) demonstrate stronger binding to dipeptide than the larger ones (Fe2+, Mn2+). Simulations do not show any stronger association of peptide molecules indicating their dissolution in water. The above results may be of potential interest to future researchers on these molecular interactions.

Place, publisher, year, edition, pages
2010. Vol. 114, no 49, 16632-16640 p.
National Category
Physical Chemistry
Research subject
Physical Chemistry
URN: urn:nbn:se:su:diva-55983DOI: 10.1021/jp108376jISI: 000284990700072OAI: diva2:408008
Advanced Computer Simulations Methods for theoretical description of molecular systems
Swedish Research Council, 621-2007-5256
Available from: 2011-04-01 Created: 2011-04-01 Last updated: 2013-10-13Bibliographically approved

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Lyubartsev, Alexander P.Mirzoev, Alexander A.
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