The excitation functions of 69Ga(α, n)72As, 2n)71As, 3n)70As, x)69Ge, x)68Ga and x)67Ga reactions produced in the interaction α-projectile with 69Ga-target were studied at ≈ 10-50 MeV. nuclei different isotopes As, Ge, Ga, some which have important medical applications. theoretical model predictions based on statistical code COMPLETE, predicted results compared discussed existing experimental d...

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum compu...

It is now clear that the graft-versus-leukemia (GVL) effect which accompanies allogeneic bone marrow transplantation for hematological malignancies is a powerful therapeutic weapon which, if harnessed, could improve our ability to treat refractory malignant disorders. Advances in the understanding of the alloimmune response now provide a clearer picture of the mechanisms involved in the GVL rea...

The substitution of ligands in octahedral metal complexes is the most extensively mechanistically studied inorganic reaction. It is of fundamental importance, and a number of important observations and results are found. Substitution in octahedral systems was initially studied for classical coordination complexes in aqueous solutions. More recently some important observations have been made reg...

NMDA receptors (NMDARs) mediate the slow component of excitatory transmission in the CNS and play key roles in synaptic plasticity and excitotoxicity. We investigated the gating reaction mechanism of fully liganded NR1/NR2A recombinant NMDARs (expressed in Xenopus oocytes) by fitting all possible three-closed/two-open-state, noncyclic kinetic schemes to currents elicited by saturating concentra...

Now, more than ever, enzymology and its development can be considered of vital importance to the progression of the biological sciences. With an increase in the numbers of enzymes being identified from genomic studies, enzymology is key to defining the structural and functional properties of these enzymes in order to establish their mechanisms of action and how they fit into metabolic networks....

The palladium-catalysed Mizoroki–Heck reaction is the most efficient route for the vinylation of aryl/vinyl halides or triflates. This reaction, in which a C C bond is formed, proceeds in the presence of a base (Scheme 1.1) [1, 2]. Nonconjugated alkenes are formed in reactions involving cyclic alkenes (Scheme 1.2) [1e, 2a,c,e,g] or in intramolecular reactions (Scheme 1.3) [2b,d–g] with creation...

We describe a reaction mechanism which is consistent with all available experimental information of high energy three-body breakup processes. The dominating channels are removal of one of the three halo particles leaving the other two either undisturbed or absorbed. We compare with the commonly used deceptive assumption of a decay through two-body resonance states. Our predictions can be tested...

For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is mandatory. The complexity of such a network may grow rapidly, in particular if reactive species are involved that might cause a myriad of side reactions. Without automation, a complete investigation of complex reaction mechanisms is tedious and ...

SUMMARY MACiE (mechanism, annotation and classification in enzymes) is a publicly available web-based database, held in CMLReact (an XML application), that aims to help our understanding of the evolution of enzyme catalytic mechanisms and also to create a classification system which reflects the actual chemical mechanism (catalytic steps) of an enzyme reaction, not only the overall reaction. ...