The program Catalyst was used to build three-dimensional quantitative structure activity relationship (3D-QSAR) pharmacophore models of the structural features common to competitive-type inhibitors of cytochrome P-450 (CYP) 3A4. These were compared with 3D- and four-dimensional (4D)-QSAR partial least-squares (PLS) models built using molecular surface-weighted holistic invariant molecular (MS-W...

Cyclotrimerization of 9,10-dibromo-9,10-dihydrodibenzo[3,4:7,8]cycloocta[1,2-l]phenanthrene with potassium tert-butoxide in the presence a transition-metal catalyst afforded two polycyclic aromatic hydrocarbon stereoisomers consisting three cyclooctatetraene (COT) moieties connected via central benzene ring. Both isomeric tri[8]annulenes were obtained selectively through choice catalyst: The α,...

Molecular water promoted co-conversion of bicarbonate and methanol into formate over a Pd–Cu catalyst: H2-free approach for reduction.

Elucidation of complex heterogeneous catalytic mechanisms at the molecular level is a challenging task due to the complex electronic structure and the topology of catalyst surfaces. Heterogeneous catalyst surfaces are often quite dynamic and readily undergo significant alterations under working conditions. Thus, monitoring the surface chemistry of heterogeneous catalysts under industrially rele...

Classical molecular dynamics simulations are carried out to analyze the physical state of the catalyst, and the growth of single-wall carbon nanotubes under typical temperature and pressure conditions of their experimental synthesis, emphasizing the role of the catalyst/substrate interactions. It is found that a strong cluster/substrate interaction increases the cluster melting point, modifying...

A critical step in the synthesis of the rare sugars, L-lyxose and L-ribose, from the corresponding D-sugars is the oxidation to the lactone. Instead of conventional oxidizing agents like bromine or pyridinium dichromate, it was found that a heterogeneous catalyst, Pd-Bi/C, could be used for the direct oxidation with molecular oxygen. The composition of the catalyst was optimized and the best re...

Transition metal catalysis plays an important role in both industry and in academia where selectivity, activity and stability are crucial parameters to control. Next to changing the structure of the ligand, introducing a confined space as a second coordination sphere around a metal catalyst has recently been shown to be a viable method to induce new selectivity and activity in transition metal ...

We report the X-ray crystal structure of a site-selective peptide catalyst moiety and teicoplanin A2-2 complex. The expressed protein ligation technique was used to couple T4 lysozyme (T4L) and a synthetic peptide catalyst responsible for the selective phosphorylation of the N-acetylglucosamine sugar in a teicoplanin A2-2 derivative. The T4L-Pmh-dPro-Aib-dAla-dAla construct was crystallized in ...

Supported molybdenum carbide (yMo2C/M41) and Cu-promoted molybdenum carbide, using a mechanical mixing and co-impregnation method (xCuyMo2C/M41-M and xCuyMo2C/M41-I) on a mesoporous molecular sieve MCM-41, were prepared by temperature-programmed carburization method in a CO/H2 atmosphere at 1073 K, and their catalytic performances were tested for CO2 hydrogenation to form methanol. Both catalys...

Silicoaluminophosphate (SAPO-34) molecular sieve doped with transition metals, Mn and Ni, with different molar ratios (Mn/Ni=0.33, 3) were investigated for their activity, selectivity and lifetime in biomethanol to olefins reaction. MnNiAPSO-34 nanostructured catalyst was synthesized by hydrothermal method and addition of metals was carried out by isomorphous substitution into the crystalline f...