Publication details

Lone pair–pi interactions in biological systems: occurrence, function, and physical origin

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Year of publication 2017
Type Article in Periodical
Magazine / Source European Biophysics Journal With Biophysics Letters
MU Faculty or unit

Faculty of Science

Field Biophysics
Keywords Donor-acceptor systems; pi interactions; Ab initio calculations; Lone pair-pi interactions; Anion-pi interactions; Energy decomposition analysis
Description Review article that attempts to highlight some recent discoveries evidencing the important role which lone-pair–pi interactions, and anion–pi interactions in particular, play in stabilizing structure and affecting function of biomolecules. Special attention is paid to studies exploring the physical origin of these at first glance counterintuitive interactions between a lone-pair of electrons of one residue and the pi-cloud of another residue. Recent theoretical work went beyond the popular electrostatic model and inquired to which extent orbital interactions have to be taken into account. At least in one biologically relevant case- in that of anion-flavin interactions- a substantial charge-transfer component has been shown to operate.
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