Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficiently used in molecular dynamics computer simulations. Within such models, the location of the moving protonic charge can be specified by the so-called center of charge, defined as a weighted average over the diabatic sta...

We establish a powerful poly(4-styrenesulfonate) (PSS)-treated strategy for sulfur vacancy healing in monolayer MoS2 to precisely and steadily tune its electronic state. The self-healing mechanism, in which the sulfur vacancies are healed spontaneously by the sulfur adatom clusters on the MoS2 surface through a PSS-induced hydrogenation process, is proposed and demonstrated systematically. The ...

The reactions of carbon centered radical pairs often involve diffusion controlled combination and/or disproportionation reactions which are non-selective. A triplet geminate pair of radicals is produced by the photolysis of suitable ketones. The reactions of such geminate pairs can be controlled though the application of supramolecular concepts which emphasize non-covalent interaction to "steer...

Design and synthesis of porous solids employing both reversible coordination chemistry and reversible covalent bond formation is described. The combination of two different linkage modes in a single material presents a link between two distinct classes of porous materials as exemplified by metal-organic frameworks (MOFs) and covalent organic frameworks (COFs). This strategy, in addition to bein...

Proteins with multiple cysteine residues often require disulfide isomerization reactions before they attain their correct conformation. In prokaryotes this reaction is catalyzed mainly by DsbC, a protein that shares many similarities in structure and mechanism to the eukaryotic protein disulfide isomerase. This review discusses the current knowledge about disulfide isomerization in prokaryotes.

Carbohydrates and natural products serve essential roles in nature, and also provide core scaffolds for pharmaceutical agents and vaccines. However, the inherent complexity of these molecules imposes significant synthetic hurdles for their selective functionalization and derivatization. Nature has, in part, addressed these issues by employing enzymes that are able to orient and activate substra...

Activation of bis-o-phenylene tetrasulfide to render it a practical benzodithiete equivalent for [4+2] cycloadditions with alkenes has been achieved with catalytic amounts of Mo(tfd)(2)(bdt) (tfd = S(2)C(2)(CF(3))(2); bdt = S(2)C(6)H(4)). Substituted 2,3-dihydro-1,4-benzodithiins are produced.

A novel cascade organocatalysis that allows efficient and rapid access to diverse and structurally complex oxazolidin-2-ones from simple starting materials and catalysts has been developed. A possible mechanism of this reaction has been proposed based on D- and 13C-labeling experiments.

Parvulins or rotamases form a distinct group within peptidyl prolyl cis-trans isomerases. Their exact mode of action as well as the role of conserved residues in the family are still not unambiguously resolved. Using backbone S2 order parameters and NOEs as restraints, we have generated dynamic structural ensembles of three distinct parvulins, SaPrsA, TbPin1 and CsPinA. The resulting ensembles ...