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ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition
The new ONIOM (our own n-layered integrated molecular orbital and molecular mechanics) approach has been proposed and shown to be successful in reproducing benchmark calculations and experimentalExpand
2-Thioxanthines Are Mechanism-based Inactivators of Myeloperoxidase That Block Oxidative Stress during Inflammation*
2-thioxanthines inhibited MPO in plasma and decreased protein chlorination in a mouse model of peritonitis and slowed but did not prevent neutrophils from killing bacteria and were poor inhibitors of thyroid peroxidase. Expand
Glutamate release from adult primary sensory neurons in culture is modulated by growth factors
The present findings suggest that sensory neurotransmission involving glutamate may be modulated by growth factors and that regulation of intracellular Ca(2+) homeostasis may be a contributing factor. Expand
Activation of FXII during haemodialysis.
Results indicate that the FXIIa activation is not strictly coupled to the activation of the complement system, and both interactions are induced by the blood membrane contact. Expand
Bioactivation of sitaxentan in liver microsomes, hepatocytes, and expressed human P450s with characterization of the glutathione conjugate by liquid chromatography tandem mass spectrometry.
Overall, the results demonstrated that sitaxentan is capable of facile formation of a reactive ortho-quinone metabolite capable of reacting with glutathione and may rationalize the idiosyncratic nature of the hepatotoxicity that led to its withdrawal. Expand
IMOMO(G2MS): A New High-Level G2-Like Method for Large Molecules and Its Applications to Diels−Alder Reactions
A new and less expensive G2-type approach, G2MS, which can be used for accurate energy prediction for up to seven to eight atoms has been proposed and tested against the standard G2 data set. TheExpand
Simplified isolation procedure and interconversion of the diastereomers of nepetalactone and nepetalactol.
Three nepetalactones were isolated from Nepeta racemosa (mussinii) by traditional methods. An improved method was developed to isolate nepetalactones from N. faassénii. An epimerization procedure wasExpand
An Exploratory Study of Regiocontrol in the Heck Type Reaction. Influence of Solvent Polarity and Bisphosphine Ligands
The regiochemistry of the addition of arylpalladium species to styrene and propene has been studied. It was found that for the reaction of P2Pd(Ph)X the counterion X, the polarity of the solvent, a...
Ring-Opening Polymerization of Lactones and Lactides with Sn(IV) and Al(III) Initiators
A theoretical study is presented of the ring-opening polymerization (ROP) mechanism of 1,5-dioxepan-2-one (DXO) and glycolide with Sn(II) and Al(III) alkoxide initiators (SnMe3MeO, SnMe2(MeO)2, andExpand