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1.
Triesterase and Promiscuous Diesterase Activities of a Di‐CoII‐Containing Organophosphate Degrading Enzyme Reaction Mechanisms 下载免费PDF全文
Dr. Marta E. Alberto Gaspar Pinto Prof. Nino Russo Dr. Marirosa Toscano 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(9):3736-3745
The reaction mechanism for the hydrolysis of trimethyl phosphate and of the obtained phosphodiester by the di‐CoII derivative of organophosphate degrading enzyme from Agrobacterium radiobacter P230(OpdA), have been investigated at density functional level of theory in the framework of the cluster model approach. Both mechanisms proceed by a multistep sequence and each catalytic cycle begins with the nucleophilic attack by a metal‐bound hydroxide on the phosphorus atom of the substrate, leading to the cleavage of the phosphate‐ester bond. Four exchange‐correlation functionals were used to derive the potential energy profiles in protein environments. Although the enzyme is confirmed to work better as triesterase, as revealed by the barrier heights in the rate‐limiting steps of the catalytic processes, its promiscuous ability to hydrolyze also the product of the reaction has been confirmed. The important role played by water molecules and some residues in the outer coordination sphere has been elucidated, while the binuclear CoII center accomplishes both structural and catalytic functions. To correctly describe the electronic configuration of the d shell of the metal ions, high‐ and low‐spin arrangement jointly with the occurrence of antiferromagnetic coupling, have been herein considered. 相似文献
2.
Functional Binding Surface of a β‐Hairpin VEGF Receptor Targeting Peptide Determined by NMR Spectroscopy in Living Cells 下载免费PDF全文
Dr. Donatella Diana Anna Russomanno Dr. Lucia De Rosa Dr. Rossella Di Stasi Dr. Domenica Capasso Dr. Sonia Di Gaetano Dr. Alessandra Romanelli Dr. Luigi Russo Dr. Luca D. D'Andrea Prof. Roberto Fattorusso 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(1):91-95
In this study, the functional interaction of HPLW peptide with VEGFR2 (Vascular Endothelial Growth Factor Receptor 2) was determined by using fast 15N‐edited NMR spectroscopic experiments. To this aim, 15N uniformly labelled HPLW has been added to Porcine Aortic Endothelial Cells. The acquisition of isotope‐edited NMR spectroscopic experiments, including 15N relaxation measurements, allowed a precise characterization of the in‐cell HPLW epitope recognized by VEGFR2. 相似文献
3.
Summary We present an approximation method of a space-homogeneous transport equation which we prove is convergent. The method is very promising for numerical computation. Comparison of a numerical computation with an exact solution is given for the Master equation. 相似文献
4.
On the Application of the Auxiliary Problem Principle 总被引:6,自引:0,他引:6
The auxiliary problem principle (APP) derives from a general theory on decomposition-coordination methods establishing a comprehensive framework for both one-level and two-level methods. In this paper, the results of the two-level methods of APP are specialized for an efficient application to some engineering problems. 相似文献
5.
6.
The study of pairs of modules (over a Dedekind domain) arises from two different perspectives, as a starting step in the analysis
of tuples of submodules of a given module, or also as a particular case in the analysis of Abelian structures made by two
modules and a morphism between them. We discuss how these two perspectives converge to pairs of modules, and we follow the
latter one to obtain an alternative approach to the classification of pairs of torsionfree objects. Then we restrict our attention
to pairs of free modules. Our main results are that the theory of pairs of free Abelian groups is co-recursively enumerable,
and that a few remarkable extensions of this theory are decidable.
Work performed under the auspices of GNSAGA-INDAM 相似文献
7.
V. Vittoria R. Russo F. De Candia P. L. Magagnini B. Bresci 《Journal of Polymer Science.Polymer Physics》1991,29(9):1163-1168
The transport properties of a side-chain liquid-crystalline polymer forming a smectic A phase have been investigated using dichloromethane as a permeant. Samples differing in the isotropization enthaoly were analyzed. A. Correlation between this thermal parameter and sorption has been found, while the diffusion coefficient is substantially the same in all samples. The results obtained can be explained in terms of a biphasis model in which a disordered permeable phase is present within the liquid-crystalline phase, which is impermeable to the diffusant molecules. 相似文献
8.
Ilaria Fratoddi Chiara Battocchio Alessandra L. Groia Maria V. Russo 《Journal of polymer science. Part A, Polymer chemistry》2007,45(15):3311-3329
The reactivity of square planar palladium(II) and platinum(II) complexes in trans or cis configuration, namely trans or cis‐[dichlorobis(tributylphosphine)platinum(II)] and trans‐[dichlorobis(tributylphosphine)palladium(II)] with 1,1′‐bis(ethynyl) 4,4′‐biphenyl, DEBP, leading to π‐conjugated organometallic oligomeric and polymeric metallaynes, was investigated by a systematic variation of the reaction conditions. The formation of polymers and oligomers with defined chain length [? M(PBu3)2 (C?C? C6H4? C6H4? C?C? )]n (n = 3–10 for the oligomers, n = 20–50 for the polymers) depends on the configuration of the precursor Pt(II) and Pd(II) complexes, the presence/absence of the catalyst CuI, and the reaction time. A series of model reactions monitored by XPS, GPC, and NMR 31P spectroscopy showed the route to modulate the chain growth. As expected, the nature of the transition metal (Pt or Pd) and the molecular weight of the polymers markedly influence the photophysical characteristics of the polymetallaynes, such as optical absorption and emission behavior. Polymetallaynes with nanostructured morphology could be obtained by a simple casting procedure of polymer solutions. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 3311–3329, 2007 相似文献
9.
The paper presents a theoretical-numerical hybrid method for determining the stresses distribution in composite laminates
containing a circular hole and subjected to uniaxial tensile loading. The method is based upon an appropriate corrective function
allowing a simple and rapid evaluation of stress distributions in a generic plate of finite width with a hole based on the
theoretical stresses distribution in an infinite plate with the same hole geometry and material. In order to verify the accuracy
of the method proposed, various numerical and experimental tests have been performed by considering different laminate lay-ups;
in particular, the experimental results have shown that a combined use of the method proposed and the well-know point-stress
criterion leads to reliable strength predictions for GFRP or CFRP laminates with a circular hole.
Russian translation published in Mekhanika Kompozitnykh Materialov, Vol. 43, No. 4, pp. 531–570, July–August, 2007. 相似文献
10.
F. Benedetti S. Bozzini M. Forchiassin G. Nardin G. Pitacco C. Russo E. Valentin 《Journal of heterocyclic chemistry》1989,26(2):301-305
The heterocyclization reaction of arylsulfonylhydrazones from alkyl substituted 1,2-cyclohexanediones is sensitive to the steric requirements of the alkyl groups. A mechanism for the cyclization in acidic medium is also reported. 相似文献