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131.
Lea R. Rapp Dr. Sérgio M. Marques Dr. Bernd Nebel Prof. Dr. Jiri Damborsky Prof.Dr. Bernhard Hauer 《ChemCatChem》2022,14(6):e202101648
The catalytic space of the P450 monooxygenase CYP153AM.aq was opened from a terminal (ω-) fatty acid hydroxylase to a catalyst capable of performing ω-hydroxylation of dodecylamine, which is a potent inhibitor for the wild-type enzyme. A simple screening method named Rapid-flow Analysis of Product Peaks (RAPP) was established and applied to measure saturation libraries directly from a 96-deepwell plate in 36 seconds per sample. The obtained variants are less inhibited by the amine, although concurrently show less affinity towards the acid. Molecular modelling and molecular dynamics simulations showed significant effects of the mutations on the substrate tunnel architectures. 相似文献
132.
In crystalline molecular solids, in the absence of strong intermolecular interactions, entropy-driven processes play a key role in the formation of dynamically modulated transient phases. Specifically, in crystalline simvastatin, the observed fully reversible enantiotropic behavior is associated with multiple order–disorder transitions: upon cooling, the dynamically disordered high-temperature polymorphic Form I is transformed to the completely ordered low-temperature polymorphic Form III via the intermediate (transient) modulated phase II. This behavior is associated with a significant reduction in the kinetic energy of the rotating and flipping ester substituents, as well as a decrease in structural ordering into two distinct positions. In transient phase II, the conventional three-dimensional structure is modulated by periodic distortions caused by cooperative conformation exchange of the ester substituent between the two states, which is enabled by weakened hydrogen bonding. Based on solid-state NMR data analysis, the mechanism of the enantiotropic phase transition and the presence of the transient modulated phase are documented. 相似文献
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Jiri Fuksa Vojtech Kopský 《Acta Crystallographica. Section A, Foundations and Advances》2011,67(1):87-92
Following a brief overview of current knowledge on lattices of subgroups of the space groups, it is shown that in the case of reducible space groups those lattices contain sublattices which are lattice isomorphic to the lattices of subgroups of layer and rod groups. Both sublattices involve the sublattice consisting of equitranslational subgroups. 相似文献
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Hana Dejmkova Matteo Scampicchio Jiri Zima Jiri Barek Saverio Mannino 《Electroanalysis》2009,21(9):1014-1018
A robust electrochemical method to measure the total phenol content in food samples is presented. Under optimal condition, BDD electrode showed excellent performance to detect the oxidation of several phenols and does not present the drawback due to electrode fouling. The analytical method used to perform such measurement has been optimized and successfully applied in different food samples. The results obtained were compared with the standard Folin–Ciocalteau method. 相似文献
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