Structural and energetic study of cation-π-cation interactions in proteins.

  title={Structural and energetic study of cation-$\pi$-cation interactions in proteins.},
  author={Silvana Pinheiro and Ignacio Soteras and Josep Llu{\'i}s Gelp{\'i} and François Dehez and Christophe Chipot and F. Javier Luque and Carles Curutchet},
  journal={Physical chemistry chemical physics : PCCP},
  volume={19 15},
Cation-π interactions of aromatic rings and positively charged groups are among the most important interactions in structural biology. The role and energetic characteristics of these interactions are well established. However, the occurrence of cation-π-cation interactions is an unexpected motif, which raises intriguing questions about its functional role in proteins. We present a statistical analysis of the occurrence, composition and geometrical preferences of cation-π-cation interactions… 
Cation – p interactions in protein – ligand binding: theory and data-mining reveal di ff erent roles for lysine and arginine † ChemicalScience EDGE
We have studied the cation – p interactions of neutral aromatic ligands with the cationic amino acid residues arginine, histidine and lysine using ab initio calculations, symmetry adapted
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Unraveling Molecular Interactions in Liquid-Liquid Phase-Separation of Disordered Proteins by Atomistic Simulations.
This work exploited explicit-solvent atomistic simulations to investigate the N-terminal disordered region of DEAD-box helicase 4 (NDDX4) and determined NDDX4 conformational ensemble at the single-molecule level, providing a high-resolution picture of the molecular mechanisms underlying phase separation in agreement with NMR and mutagenesis data.
Conserved Binding Regions Provide the Clue for Peptide-Based Vaccine Development: A Chemical Perspective
This manuscript summarizes this particular field and adds recent findings concerning intramolecular interactions enabling proper IMPIPS structure as well as the peripheral flanking residues (PFR) to stabilize the MHCII-IMPIPS-TCR interaction, aimed at inducing long-lasting, protective immunological memory.
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A computational biochemistry laboratory, fitted for bioinformatics students, is presented, used to prepare and simulate a solvated protein and characterize the system in a qualitatively approach but also assess the importance of each specific interaction through time.
A novel supramolecular polymer gel based on naphthalimide functionalized-pillar[5]arene for the fluorescence detection of Hg2+ and I- and recyclable removal of Hg2+via cation-π interactions.
A novel supramolecular polymer P5BD-DPHB has been constructed by the collaboration of a naphthalimide functionalized-pillar[5]arene host (P5BD) and a bis-bromohexane functionalization-pillar-arene guest (DPHB) and shows selective fluorescent "turn-on" detection for Hg2+via cation-π interactions with high selectivity and sensitivity.


Energy component analysis of π interactions.
  • C. Sherrill
  • Chemistry, Physics
    Accounts of chemical research
  • 2013
This Account shows several examples of how Symmetry-adapted perturbation theory provides insight into the nature of noncovalent π-interactions and discusses a recent study of the intercalation complex of proflavine with a trinucleotide duplex of DNA.
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The results suggest that while a cation−π interaction geometrically exists in the Gtα(340−350) peptide when bound to R*, its energetic contribution to the stability of the receptor-bound structure is relatively insignificant, as it was not observed experimentally.
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In this review, we analyze the interaction of ions with aromatic rings from several points of view. We start with a short history of cation–π and anion–π interactions and continue with a description
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Amino−aromatic interactions have been well examined in the fields of protein structure determination and theoretical calculation. Under physiological conditions, however, most amines in proteins