A new turn in codon–anticodon selection through halogen bonds

Abstract

The halogen bond is relatively a less characterized intermolecular interaction compared to the hydrogen bond and the structure, stability and electronic structures of halogenated base pairs, particularly at the wobble junction have been investigated using DFT. Three halogens, namely Cl, Br and I, have been tested for their role in such situations with uracil as the anticodon base. Computed results reveal that when halogen atoms replace protons in the hydrogen bonding positions they induce lot of geometric changes that flip some of the observed base pairs into unobserved base pairs and vice versa. NCI, NBO and AIM analyses explain these changes at the electronic level. The new codons will have lot of impact in future applications, particularly in self assembly of biomaterials and t-RNA synthetic strategies.

Computational Unravelling of the Role of Alkyl Groups on the Host‐Guest Complexation of Pillar[5]arenes with Neutral Dihalobutanes

“…Calculating the deformation energy of the host and guest molecules upon inclusion phenomenon helps to understand the changes take place during the complex formation . During complex formation, the monomer undergoes structural changes (i.e distortion) and leads to increase in energy and is termed as deformation energy . The calculated deformation energies for the guest and host molecules are given in SIT 2.…”

“…Bader's QTAIM (quantum theory of atoms in molecules) analysis has been widely used to study the nature of chemical bonds, hydrogen bonds, halogen bonds and various other weak interactions present in chemical systems ,,. It is well established that QTAIM studies are inevitable in understanding the weak non‐covalent interactions in various host‐guest inclusion complexes ,.…”

“…Moreover, the |V|/ G ratio of C−H—π interactions is observed to be around 0.75 which lies in between the strong hydrogen bond limits (∼0.82) and the some of the weak X–H−C interactions (∼0.60). Another interesting aspect in QTAIM analysis is following the gradient vector field trajectories to understand the nature of interactions between two atoms . In addition to that monitoring the Laplacian of the electron density map helps to study these interactions more deeply ,.…”

“…Another interesting aspect in QTAIM analysis is following the gradient vector field trajectories to understand the nature of interactions between two atoms . In addition to that monitoring the Laplacian of the electron density map helps to study these interactions more deeply ,. Therefore, the gradient vector field trajectories and Laplacian of the electron density map is obtained for DBB‐EtP5 A complex and depicted in Figure .…”

Ultrasonic, spectrophotometric and theoretical studies of sigma and PI interactions of iodine with substituted benzene

“…62 It is well known that the appearance of (3, À1) BCP along the bond path conrms the presence of bonding/nonbonding interactions. 63,64 To characterize the various non-covalent interactions, Bader and co-workers proposed a set of criteria on the computed properties at the bond critical point (BCPs). The strength of the bond is oen measured with the help of the electron density r(r) at the BCPs, whereas the Laplacian of the electron density provides information about the nature of the bond.…”