Structure of the gas-phase glycine tripeptide

Dimitrios Toroz; Tanja van Mourik

doi:10.1039/B921897A

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Structure of the gas-phase glycine tripeptide†

Dimitrios Toroz ‡^a and Tanja van Mourik §*^a

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* Corresponding authors

^a Chemistry Department, University College London, London, UK
E-mail: tanja.vanmourik@st-andrews.ac.uk

Abstract

The structural preferences of the neutral gas-phase glycine tripeptide have been investigated using a variety of strategies including a hierarchy of electronic structure theory (encompassing HF/3-21G single-point energy calculation and geometry optimisation, B3LYP/6-31G(d) geometry optimisation and MP2/6-31+G(d) single-point energy calculation and/or geometry optimisation). The structures and relative stabilities of the 20 most stable conformers identified were verified by M05-2X and mPW2-PLYP-D calculations. The most stable conformer located has a folded γ-turn structure, with an NH⋯N interaction between the N-terminal nitrogen and the amide hydrogen of glycine (2) and an NH⋯O interaction between the amide hydrogen of glycine (3) and the carboxyl oxygen of glycine (1). The results show a clear preference for folded over extended structures.

This article is part of the themed collection: Biomolecular Structures

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Supplementary files

Electronic supplementary information (ESI) available: (N)H⋯O distance as a function of the ϕ₃ torsion angle in conformer 14 (Fig. S1); the ϕ₁ torsion angle as a function of ϕ₃ in conformer 14 (Fig. S2); potential energy profiles for rotation around the N12–C17 bond in conformer 14 (Fig. S3); B3LYP and MP2 relative energies of the 97 conformers identified in the current work (Fig. S4); relative energies of the 20 most stable Gly-Gly-Gly conformers (Fig. S4); BSSE values as a function of the ϕ₃ torsion angle in conformer 14 (Table S1); Cartesian coordinates of the 20 conformers identified by the hierarchical selection and H-bond selection methods and the extra conformer obtained after MP2 geometry optimisations of all conformers (Table S2) PDF (206K)

Article information

DOI: https://doi.org/10.1039/B921897A
Article type: Paper
Submitted: 20 Oct 2009
Accepted: 14 Dec 2009
First published: 18 Jan 2010

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Phys. Chem. Chem. Phys., 2010,12, 3463-3473

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Structure of the gas-phase glycine tripeptide

D. Toroz and T. van Mourik, Phys. Chem. Chem. Phys., 2010, 12, 3463 DOI: 10.1039/B921897A

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Physical Chemistry Chemical Physics

Structure of the gas-phase glycine tripeptide†

Abstract

Supplementary files

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Structure of the gas-phase glycine tripeptide

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