Jump to main content
Jump to site search

Issue 21, 2014
Previous Article Next Article

Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy

Author affiliations

Abstract

The NCI (Non-Covalent Interactions) method, a recently-developed theoretical strategy to visualize weak non-covalent interactions from the topological analysis of the electron density and of its reduced gradient, is applied in the present paper to document intra- and inter-molecular interactions in flexible molecules and systems of biological interest in combination with IR spectroscopy. We first describe the conditions of application of the NCI method to the specific case of intramolecular interactions. Then we apply it to a series of stable conformations of isolated molecules as an interpretative technique to decipher the different physical interactions at play in these systems. Examples are chosen among neutral molecular systems exhibiting a large diversity of interactions, for which an extensive spectroscopic characterization under gas-phase isolation conditions has been obtained using state-of-the-art conformer-specific experimental techniques. The interactions presently documented range from weak intra-molecular H-bonds in simple amino-alcohols, to more complex patterns, with interactions of various strengths in model peptides, as well as in chiral bimolecular systems, where invaluable hints for the understanding of chiral recognition are revealed. We also provide a detailed technical appendix, which discusses the choices of cut-offs as well as the applicability of the NCI analysis to specific constrained systems, where local effects require attention. Finally, the NCI technique provides IR spectroscopists with an elegant visualization of the interactions that potentially impact their vibrational probes, namely the OH and NH stretching motions. This contribution illustrates the power and the conditions of use of the NCI technique, with the aim of providing an easy tool for all chemists, experimentalists and theoreticians, for the visualization and characterization of the interactions shaping complex molecular systems.

Graphical abstract: Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy

Back to tab navigation

Publication details

The article was received on 02 Jul 2013, accepted on 06 Oct 2013 and first published on 11 Oct 2013


Article type: Paper
DOI: 10.1039/C3CP52774C
Citation: Phys. Chem. Chem. Phys., 2014,16, 9876-9891
  •   Request permissions

    Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy

    R. Chaudret, B. de Courcy, J. Contreras-García, E. Gloaguen, A. Zehnacker-Rentien, M. Mons and J.-P. Piquemal, Phys. Chem. Chem. Phys., 2014, 16, 9876
    DOI: 10.1039/C3CP52774C

Search articles by author

Spotlight

Advertisements