Ab initio Molecular Dynamics Study of Glycine Intramolecular Proton Transfer in Water

Details Ab initio Molecular Dynamics Study of Glycine Intramolecular Proton Transfer in Water Ab initio Molecular Dynamics Study of Glycine Intramolecular Proton Transfer in Water

2005-03-12

arxiv.org/abs/cond-mat/0503301v1

Physics

Condensed Matter

Soft Condensed Matter

14 pages, 10 figures, to appear in J. Chem. Phys

Scientific paper

10.1063/1.1885445

We use ab initio molecular dynamics simulations to quantify structural and thermodynamic properties of a model proton transfer reaction that converts a neutral glycine molecule, stable in the gas phase, to the zwitterion that predominates in aqueous solution. We compute the potential of mean force associated with the direct intramolecular proton transfer event in glycine. Structural analyses show that the average hydration number Nw of glycine is not constant along the reaction coordinate, but rather progresses from Nw=5 in the neutral molecule to Nw=8 for the zwitterion. We report the free energy difference between the neutral and charged glycine molecules, and the free energy barrier to proton transfer. Finally, we identify approximations inherent in our method and estimate corresponding corrections to our reported thermodynamic predictions.

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