… (11h, 22, 38) The electron acceptor capability of the heavier aryl halides (Ar–X with X = Cl,
Br, and I) is proportional to the size and relative magnitude of the σ-hole opposite the C–X …

Theory and experiment agree that the concerted mechanism for the parent Diels-Alder (DA)
reaction is favored by 2-7 kcal/mol over an alternative stepwise diradical pathway. 1 …

… Mason and Beno reported an SA procedure for combinatorial reagent selection that concurrently
optimizes product diversity in a BCUT chemistry space, as well as in terms of four-point …

A highly specific Diels-Alder protein catalyst was made by manipulating the antibody
repertoire of the immune system. The catalytic antibody 13G5 catalyzes a disfavored exo Diels-…

Described herein are structure–activity relationship studies that resulted in the optimization
of the activity of members of a class of cyclopropyl-fused indolobenzazepine HCV NS5B …

Programmed cell death-1 (PD-1), an antigen co-receptor on cell surfaces, is one of the
conspicuous immune checkpoints. Nivolumab, a monoclonal antibody therapeutic approved by …

Density functional theory and multiconfigurational SCF calculations have been applied to a
number of pericyclic reactions, including cycloadditions, electrocyclizations and sigmatropic …

Theoretical computations give new insights into the energetic, geometric, and magnetic
properties of highly reactive o‐benzyne. Comparisons with experimental NMR data for the …

Higher-order structure (HOS) is a crucial determinant for the biological functions and quality
attributes of protein therapeutics. Mass spectrometry (MS)-based protein footprinting …

We describe an integrated approach of using hydrogen–deuterium exchange mass spectrometry
(HDX-MS), chemical cross-linking mass spectrometry (XL-MS), and molecular docking …