We explore the origins of marked improvement in enantioselectivity inner-sphere (PHOX)Pd-catalyzed allylic alkylation N-benzoyl lactam nucleophiles over their carbocyclic counterparts. employ density functional theory calculations to aid interpretation experimental results. Ultimately, we propose that enhancement arises primarily from noncovalent interactions between substrate and ligand rather...

High-performance intelligent materials with unique stimulus-responsive properties are highly desired in the future as rapid development of systems for Internet-of-Things applications. During their long service life, irregularity external stimuli and repetitive motions always result unavoidable permanent damages, where self-healing ability inspired by skin is indispensable attractive. However, i...

Tryptophan is an aromatic amino acid with unique physico-chemical properties. It often encountered in membrane proteins, especially at the level of water/bilayer interface. plays a role protein stabilization, anchoring and orientation lipid bilayers. has hydrophobic character but can also engage many types interactions, such as π–cation or hydrogen bonds. In this review, we give overview trypto...

We present a new hybrid meta exchange-correlation functional, called M05-2X, for thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a full discussion of the new M05 functional, previously presented in a short communication. The M05 functional was parametrized including both metals and nonmetals, whereas M05-2X is a high-nonlocality functional with double the...

Despite the fact that first polyhalides and halometalates have been discovered decades ago, this subject of chemical science has progressing, many supramolecular associates with these compounds exhibiting promising properties were reported. In mini-review, I would like to highlight recent progress in theoretical studies noncovalent interactions complexes from our research group.

With numerous new quantum chemistry methods being developed in recent years and the promise of even more new methods to be developed in the near future, it is clearly critical that highly accurate, well-balanced, reference data for many different atomic and molecular properties be available for the parametrization and validation of these methods. One area of research that is of particular impor...

Noncovalent interactions play a pivotal role in regulating protein conformation, stability and dynamics. Among the quantum mechanical (QM) overlap-based noncovalent interactions, n→π* is best understood with studies ranging from small molecules to β-turns of model proteins such as GB1. However, these investigations do not explore interplay between multiple overlap contributing local structure s...

A novel mass spectrometry-based methodology using electrospray ionization (ESI) is described for the detection of protein-protein [interferon (IFN)-γ dimer] and protein-ligand [ras-guanosine diphosphate (GDP)] noncovalent interactions. The method utilizes ESI from aqueous solution at appropriate pH. The presence of the noncovalent complex of the IFN-γ dimer was confirmed by the observed average...

Many biological processes are regulated by the specific and noncovalent intermolecular recognition between enzyme–substrate, antigen–antibody, receptor–ligand, carbohydrate–protein, and carbohydrate–carbohydrate. The direct observation of these biomolecular interactions is important for understanding the mechanisms behind these biological processes. Electrospray ionization mass spectrometry (ES...

Cage molecules have long been employed to trap reactive or transient species, as their rigid nature allows them to enforce situations that otherwise would not persist. In this Minireview, we discuss our use of rigid cage structures to investigate the close noncovalent interactions of fluorine with other functional groups and determine how mutual proximity affects both physical properties and re...