Interaction between uracil nucleobase and phenylalanine amino acid: the role of sodium cation in stacking

Theoretical investigation of the nature and strength of simultaneous interactions of π–π stacking and halogen bond including NMR, SAPT, AIM and NBO analysis

“…The electron density at cage critical points (CCPs) is in good correlation with strength of p-p stacking interaction which was previously reported elsewhere [16,39,81]. To be more specific, q CCP in X-ben||pyrÁÁÁCl-F complexes correlates with the p-p stacking interaction energies.…”

“…The p-p stacking interactions play a fundamental role in many aspects of science, and these interactions are an interesting subject experimentally and theoretically because of the biological importance [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16]. These interactions between nucleic acid bases govern information about chemistry of these biomolecules; for example, the final macromolecular structure such as nucleic acids [17][18][19][20][21][22], folding of proteins [23], enzyme-substrate recognition [17,18] crystal packing [24] and structures of carbon nanotube included these interactions [25].…”

A first-principles investigation of histidine and its ionic counterparts

“…for the electron density and 0.024-0.139 a.u. for its Laplacian [68]. For most of the hydrogen bonds identified in this study, the ρ values fall into the proposed ranges (0.003-0.039 a.u.).…”

Applications and validations of the Minnesota density functionals

“…Ebrahimi et al [202] theoretically analyzed the stacking interactions in the uracil:phenylalanine (U-Phe) and (U-Phe)ÁÁÁNa + complexes. They found that Na + can interact with different sites of a stacked U-Phe unit, and it influences the pÁÁÁp interactions in U-Phe.…”