In the present study, we report tests of 57 model chemistry methods for calculating binding energies of 31 diverse van der Waals molecules arranged in five databases of noncovalent interaction energies. The model chemistries studied include wave function theory (WFT), density functional theory (DFT), and combined wave function-density-functional-theory (CWFDFT), and they include methods whose c...

Nature utilizes a wide range of noncovalent interactions to maintain the well-defined, three-dimensional structure of key biomacromolecules, such as proteins, DNA, and RNA. Because their discrete structures are the key to their biomacromolecular function, noncovalent interactions truly underpin all biological complexity and function and, thus, life itself. Supramolecular polymer chemistry takes...

In this paper, ab initio calculations were performed on the ternary complex formed by HB(CO)2, XCN (X = Cl, Br) and YF (Y = Li, H, Cl). In these complexes boron act as a non-classical electron donor to form a unconventional halogen bond. The cooperative effect between the B•••X halogen bond and lithium/hydrogen/halogen bond was investigated. The calculated results show that the B•••X and N•••Y ...

There is a biomedical need to develop molecular recognition systems that selectively target the interfaces of protein and lipid aggregates in biomembranes. This is an extremely challenging problem in supramolecular chemistry because the biological membrane is a complex dynamic assembly of multifarious molecular components with local inhomogeneity. Two simplifying concepts are presented as a fra...

Due to the unpredictable nature of organic fluorine in its participation in the formation of different supramolecular motifs which concomitantly influences the physicochemical properties of the compounds of interest, the study of noncovalent interactions involving organic fluorine will always be an expanding area of research amongst the scientific community. The participation of organic fluorin...

Protocols for immunolabeling vary widely due to experimental goals. Interactions that contribute to antibody binding include hydrogen bonds, ionic bonds, hydrophobic interactions and van der Waals forces. The strength of each of these interactions is weak compared to a covalent bond. Consequently, a large number of noncovalent interactions are required to stabilize antibody binding to an antige...

Noncovalent interactions have a constitutive role in the science of intermolecular relationships, particularly those involving aromatic rings such as p–p and cation–p. In recent years, anion–p contact has also been recognized as a noncovalent bonding interaction with important implications in chemical processes. Yet, its involvement in biological processes has been scarcely reported. Herein we ...

Unlike IgA and IgM, IgG has not yet been shown to form covalent polymers. However in the presence of specific Ag, murine IgG3 has been shown to polymerize through noncovalent interactions. In contrast to the noncovalent oligomers found with murine IgG3, we have detected covalent dimers in three different recombinant human IgG2 Abs produced in myeloma cells. Both IgG2,kappa and IgG2,lambda can f...

The structure-directing role of a variety noncovalent interactions in the solid state pyrazolyl-thiazole derivatives has been analyzed energetically using DFT calculations and by means Hirshfeld surface analysis.

In order to establish the way in which the hydration characteristics of R-amino acids influence their noncovalent interactions with other solutes in aqueous solution, we measured medium effects for the water-catalyzed hydrolysis of an activated amide in aqueous solution in the presence of R-amino acids and some of their derivatives at 25 °C and pH 4. With the exception of phenylalanine and 3-ph...