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Structure and dynamics of substrate binding (cefotaxime) to the catalytic pocket of the mononuclear zinc-beta-lactamase from Bacillus cereus are investigated by molecular dynamics simulations. The calculations, which are based on the hydrogen-bond pattern ...
It is proposed that catalysis by minerals and metal ions had a central role in the steps that led to the origins of life. In particular, the formation of biopolymers in the presence of water requires catalysis to compete with hydrolytic reactions. Catalysi ...
The authors have performed a computational study of different protomeric states of the methionine aminopeptidase active site using a combined quantum-mech./mol. mech. simulation approach. The aim of this study was to clarify the native protonation state of ...
Hybrid Car-Parrinello QM/MM calcns. are used to investigate the reaction mechanism of hydrolysis of a common b-lactam substrate (cefotaxime) by the monozinc b-lactamase from Bacillus cereus (BcII). The calcns. suggest a fundamental role for an active site ...
We present optimized reaction conditions for the conversion of 2'-O-{[(triisopropylsilyl)oxy]methyl}(tom) protected uridine and adenosine nucleosides into the corresponding protected (3-15N)-labeled uridine and cytidine and (1-15N)-labeled adenosine and gu ...
Glutamate uptake into astrocytes and the resulting increase in intracellular Na+ (Na+(i)) have been identified as a key signal coupling excitatory neuronal activity to increased glucose utilization. Arguments based mostly on mathematical modeling led to th ...
A simple three-step procedure converted the readily accessible (2-bromo-1,1-difluoroethyl)arenes into a-aryl-a,a-difluoroacetaldehydes. Subsequent hydrocyanation, hydrolysis, oxidn. and again hydrolysis afforded b-aryl-b,b-difluoro-a-oxopropionic acids. Re ...
Diphenyldisulfone is a mild and efficient reagent for selective cleavage of methylprenyl (2,3-dimethylbut-2-en-1-yl), prenyl (3-methylbut-2-en1-yl), and methallyl (2-methylallyl) ethers. These reaction conditions are compatible with the presence of other p ...
In order to extend the shelf life of refrigerated dough, a new method based on thermo-gelling immobilization is proposed. This slows fermn. at low temps. (
Modern organometallic methods enable the regioflexible conversion of simple heterocyclic starting materials into families of isomers and congeners. Depending on the choice of the reagent, 1-methyl-5-(trifluoromethyl)pyrazole undergoes deprotonation and sub ...
