Patterns of scissile bond twisting have been found in crystal structures of glycoside hydrolases (GHs) that are complexed with substrates and inhibitors. To estimate the increased potential energy in the substrates that results from this twisting, we have plotted torsion angles for the scissile bonds on hybrid Quantum Mechanics::Molecular Mechanics energy surfaces. Eight such maps were construc...

Family 18 chitinases catalyze the hydrolysis of β-1,4-glycosidic bonds in chitin. The mechanism has been proposed to involve the formation of an oxazolinium ion intermediate via an unusual substrate-assisted mechanism, in which the substrate itself acts as an intramolecular nucleophile (instead of an enzyme residue). Here, we have modeled the first step of the chitin hydrolysis catalyzed by Ser...

examples of inter- and intramolecular direct co-functioning of lectins and enzymes are summarized. the data indicate importance of lectin-enzyme relationships in molecular and clinical microbiology and medical biotechnology. lectin-enzyme relationships have extended prospects in medicine and biotechnology.

background: occupational and environmental exposures mostly represent mixtures of genotoxic agents, whereas the specificity of biomarker measurements varies widely. exploration of correlations among biomarkers contributes to the further progress of molecular cancer epidemiology and to the selection of the optimal biomarkers for the investigation of human exposure to carcinogens. the aim of this...

We compare the conformational distributions of Ace-Ala-Nme and Ace-Gly-Nme sampled in long simulations with several molecular mechanics (MM) force fields and with a fast combined quantum mechanics/molecular mechanics (QM/MM) force field, in which the solute's intramolecular energy and forces are calculated with the self-consistent charge density functional tight binding method (SCCDFTB), and th...

Ni6(N2H4)6(SO4)4(OH)2(H2O)8](SO4)(H2O)10 complex was prepared according to literature report. The reaction between aforementioned complex via sodium alkoxides as a reactants, were carried out in the solid state. The [Ni6(N2H4)6(SO4)4(OH)2(H2O)8](SO4)(H2O)10 undergoes an intramolecular two electrons oxidation-reduction reaction at room temperature and metallic nickel nanoparticles (Ni1-Ni5) was ...

Along with the intramolecular C–H insertion reactions by carbenoids, intramolecular N–H insertion reactions of α-diazocarbonyl substrates catalyzed by metal complex have received considerable attention in recent years. This type of insertion reaction has been shown to be a mild and efficient route to 4-, 5-, and 6-membered aza rings. A frequently cited example of this powerful approach is the M...