P-selectin glycoprotein ligand-1 (PSGL-1) has been proposed as an important tethering ligand for E-selectin and is expressed at a modest level on human leukocytes. Sialyl Lewis x (sLe(x))-like glycans bind to E-selectin and are expressed at a relatively high level on circulating leukocytes. It is unclear whether PSGL-1 has unique biochemical attributes that contribute to its role as an E-select...

Structure-based drug discovery requires the iterative determination of protein-ligand costructures in order to improve the binding affinity and selectivity of potential drug candidates. In general, X-ray and NMR structure determination methods are time consuming and are typically the limiting factor in the drug discovery process. The application of molecular docking simulations to filter and ev...

Predicting bioactivity of compounds to drug target proteins using machine learning met hods is one of the most intensively studied area in drug discovery and development. Although many previous machine learning studies have succeeded in predicting novel ligand -protein interactions with high performance, all of the previous studies to date have been heavily dependent on the simple use of raw bi...

A dye-sensitized solar cell (DSSC) using Ru complexes as a photosensitizer was first reported by O Regan and Gr"tzel in 1991. The low-cost, easy preparation make DSSC one of the most promising photovoltaic cells for conversion of sunlight to electricity. Numerous sensitizers have been prepared, and their performance has been tested. A conversion efficiency of up to 11% was achieved by using cis...

A postsynthesis assembly approach, an ex situ ligand exchange route, was developed for fast (within 2 h) and high loading (34% coverage) deposition of CdSe QDs on TiO(2) films. With the combination of high-quality QD sensitizers and the effective deposition technique, a record photovoltaic performance with an efficiency of 5.4% was observed for the resulting cell device.

A new class of tridentate pyridine-bis(oxazoline) ligand having gem-diphenyl groups at C5 of the oxazoline rings has been developed. Its metal complex exhibited high catalytic efficiency in asymmetric synthesis. We have shown that gem-diphenyl groups at C5 of the oxazoline rings are essential for getting high enantiomeric excess.

Planar chiral chromium- and ruthenium-based arene complexes were prepared with high levels of enantioselectivity via a Pd-catalyzed asymmetric hydrogenolysis reaction using a bulky chiral phosphoramidite ligand. Key elements for the efficiency of the process are the use of DABCO as borane-trapping reagent as well as substantial kinetic resolution, which was found to enhance the stereochemical o...

First selenium ligand stabilized Pd(0) nanoparticles (∼3-5 nm) catalyze Suzuki-Miyaura C-C coupling in short time and are recyclable (up to 94% yield after 5 reuses). The air stable compound [PdCl(2)(L1)(2)] shows high catalytic efficiency for this coupling as its 3 × 10(-5) mol% is sufficient for activated ArBr.

A series of nickel complexes containing N5-pentadentate ligands with different amine-to-pyridine ratios were studied for electrochemical H2 production in neutral water and the one with a diamine-tripyridine ligand displays a TON of up to 308,000 over 60 h electrolysis at -1.25 V vs. SHE, with a Faradaic efficiency of ∼91%.

A new iridium catalyst containing an imine-diphosphine ligand has been developed, which showed high efficiency for the hydrogenation of CO2 to formate (yield up to 99%, TON up to 450 000). A possible catalytic mechanism is proposed, in which the imine group of the catalyst plays a key role in the cleavage of H2 and the activation of CO2.