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- W792976142 abstract "Biological structures are stabilized by a variety ofnoncovalent interactions, such as hydrogen bonds, π –stacking, saltbridges or hydrophobic interactions. Besides hydrogen bonds and π–stacking, cation–π interactions between aromatic rings and positivelycharged groups have emerged as one of the most importantinteractions in structural biology. Although the role and energeticcharacteristics of these interactions is well established, a special caseinvolving three molecular species, termed cation–π–cationinteraction, is still poorly understood. In this contribution, we aim atadvancing in the understanding of cation–π–cation interactions andtheir role in the structure and stability of biosystems via twocomplementary approaches. The first one consists of a statisticalstudy of the occurrence, composition and geometry of cation–π–cation interactions identified on a non-redundant set of proteinstructures from the PDB (Protein Data Bank), which demonstratesthat cation–π–cation interactions are indeed common in proteins. Wealso analyze the degree of conservation of the interactions byinspection of similar sequences obtained through the sequencealignment tool BLAST. The second part of the study consists of anenergetic analysis of the most relevant interactions at the SCSMP2/CBS level of theory, as well as an energy decompositionanalysis for representative cases performed at the SAPT2 level.Besides the well-known deficiency of standard additive force fields todescribe the relevant polarization contribution to cation–πinteractions, our results indicate that non-additive three-bodycontributions are significant in this case, implying that cation–π–cation interactions constitute an even more challenging caseexpected to be dramatically misrepresented by standard additiveforce fields. In vacuum, the interactions identified are stronglyrepulsive. Further work is being carried out in order to understandthe strength of cation–π–cation interactions in a protein environment,where the cation–cation repulsion will be strongly screened." @default.
- W792976142 created "2016-06-24" @default.
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- W792976142 date "2015-05-05" @default.
- W792976142 modified "2023-10-18" @default.
- W792976142 title "Cation–π–cation interactions in structural biology" @default.
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