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Molecular dynamics simulations of aqueous glycine solutions

Abstract

Simulations of glycine aqueous solutions have been carried out to study the effect of increasing solute concentration on the aggregation of glycine zwitterions. The AMBER force field, coupled with three atomic charge sets, were employed for simulations of aqueous solutions. Number of glycine monomers in solutions rapidly decreases with concentration. Properties of glycine clusters in solutions were studied. It was shown that the clusters are strongly hydrated entities with a liquid-like character. Residence lifetimes of water and glycine from the first solvation shell of glycine molecules were calculated. The lifetimes have shown that the clusters are highly dynamic solutes which change configuration within hundreds of picoseconds. We observed long-living pairs of glycine molecules, which move together in solutions during ca. 1 ns. An effect of the electric-field-induced orientation of the highly polar glycine molecules in the clusters is demonstrated. The observed preferentially parallel arrangement of molecules is the distinctive feature of γ polymorph, which is crystallized from solutions in a static electric field.

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Publication details

The article was received on 11 Jul 2017, accepted on 07 Nov 2017 and first published on 07 Nov 2017


Article type: Paper
DOI: 10.1039/C7CE01271C
Citation: CrystEngComm, 2017, Accepted Manuscript
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    Molecular dynamics simulations of aqueous glycine solutions

    Y. G. Bushuev, S. V. Davletbaeva and O. Koifman, CrystEngComm, 2017, Accepted Manuscript , DOI: 10.1039/C7CE01271C

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