Journal
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS
Volume 46, Issue 8, Pages 729-737Publisher
SPRINGER
DOI: 10.1007/s00249-017-1210-1
Keywords
Donor-acceptor systems; pi interactions; Ab initio calculations; Lone pair-pi interactions; Anion-pi interactions; Energy decomposition analysis
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Funding
- Czech Science Foundation [14-14654S]
- MetaCentrum [LM2010005]
- CERIT-SC under the program Centre CERIT Scientific Cloud, part of the Operational Program Research and Development for Innovations [CZ.1.05/3.2.00/08.0144]
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Lone pair-pi interactions are now recognized as a supramolecular bond whose existence in biological systems is documented by a growing number of examples. They are commonly attributed to electrostatic forces. This review attempts to highlight some recent discoveries evidencing the important role which lone pair-pi interactions, and anion-pi interactions in particular, play in stabilizing the structure and affecting the 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. Recent theoretical work went beyond the popular electrostatic model and inquired the extent to which orbital interactions have to be taken into account. In at least one biologically relevant case-that of anion-flavin interactions-a substantial charge-transfer component has been shown to operate.
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