scholarly journals On the copper(ii) binding of asymmetrically functionalized tripodal peptides: solution equilibrium, structure, and enzyme mimicking

2018 ◽  
Vol 42 (10) ◽  
pp. 7746-7757 ◽  
Author(s):  
Ágnes Dancs ◽  
Katalin Selmeczi ◽  
Nóra V. May ◽  
Tamás Gajda

The increasing histidyl functionalisation of tren results in the fundamental impact on the structure, stability and catecholase activity of its copper(ii) complexes.

2016 ◽  
Vol 45 (38) ◽  
pp. 14998-15012 ◽  
Author(s):  
Attila Szorcsik ◽  
Ferenc Matyuska ◽  
Attila Bényei ◽  
Nóra V. Nagy ◽  
Róbert K. Szilágyi ◽  
...  

A polydentate tripodal ligand forms a series of tricopper(ii) complexes, that feature unique pyrazolate-bridged linear core. The Cu3H−3L2 complex is an efficient catecholase mimic with a surprisingly low pH optimum at pH = 5.6.


2005 ◽  
Vol 62 (5) ◽  
pp. 833-840 ◽  
Author(s):  
Astrid C. Hammer ◽  
Jonathan W. Pitchford

Abstract Mixotrophy (=heterotrophy and photosynthesis by a single individual) is a common phenomenon in aquatic ecosystems, in particular under light- or nutrient-limitation. However, it is not usually considered in mathematical models of biological populations. This paper shows how different types of mixotrophy might be usefully incorporated into a general predator–prey model, and explores the consequences for plankton bloom dynamics and productivity. It is demonstrated, analytically and numerically, that even small levels of type III mixotrophy (a small fraction of the zooplankton also being involved in primary production) have significant effects on a system's equilibrium structure, stability, and short-term dynamics. Type III mixotrophy has a stabilizing effect on the system by reducing its excitability, i.e. its propensity to exhibit blooms. Compared with the non-mixotrophic benchmark, for a phytoplankton bloom to be triggered in a system with type III mixotrophy, a much larger perturbation is necessary. Type II mixotrophy (a small fraction of algae engage in phagotrophy) and type I mixotrophy (equal phagotrophy and phototrophy) are briefly discussed. The potential consequences for productivity are also studied. Our results indicate that the phytoplankton–zooplankton system becomes more productive in the presence of type III mixotrophy.


2014 ◽  
Vol 67 (3) ◽  
pp. 444 ◽  
Author(s):  
Tibor Pasinszki ◽  
Melinda Krebsz ◽  
Balázs Hajgató

The equilibrium structure, unimolecular reactions, and bimolecular reactions of nitrile selenides (XCNSe, where X = H, F, Cl, Br, CN, CH3) have been investigated using CCSD(T), CCSD(T)//B3LYP, and MR-AQCC//UB3LYP quantum-chemical methods. Nitrile selenides are demonstrated to be stable under isolated conditions at ambient temperature, i.e. in the dilute gas phase or in an inert solid matrix, but unstable in the condensed phase or solutions owing to bimolecular reactions. FCNSe and CH3CNSe cycloaddition with ethynes, ethenes, and nitriles was studied using the MR-AQCC//UB3LYP method. Cycloaddition was predicted to be facile at room temperature with small dipolarophiles.


2018 ◽  
Vol 787 ◽  
pp. 93-98
Author(s):  
Xi Zhi Wang ◽  
Liang Cai Ma ◽  
Ling Ma ◽  
Xue Ling Lin

We present a systematic investigation on the equilibrium structure, stability and magnetic properties of one-dimensional Fe/Cu multilayered nanowires with different width of nonmagnetic Cu spacer using first-principles calculations. The multilayered nanowires preserve their FCC (001) directional lattice symmetry after structural optimization. It is found that the stability of Fe/Cu multilayered nanowires decreases with increasing concentration of nonmagnetic Cu layers. The calculated interlayer exchange coupling (IEC) is found to switch signs as the thickness of nonmagnetic Cu spacer increases in the nanowire, and the magnitude of the IEC value is found to decrease significantly with increasing the number of nonmagnetic Cu layers.


2018 ◽  
Vol 34 (3) ◽  
pp. 206-215 ◽  
Author(s):  
Rahel Bachem ◽  
Andreas Maercker

Abstract. The present study introduces a revised Sense of Coherence (SOC) scale, a new conceptualization and operationalization of the resilience indicator SOC. It outlines the scale development and aims for testing its reliability, factor structure, and validity. Literature on Antonovsky’s SOC (SOC-A) was critically reviewed to identify needs for improving the scale. The scale was investigated in two samples. Sample 1 consisted of 334 bereaved participants, Sample 2 of 157 healthy controls. The revised SOC Scale, SOC-A, and theoretically relevant questionnaires were applied. Explorative and confirmatory factor analyses established a three-factor structure in both samples. The revised SOC Scale showed significant but discriminative associations with related constructs, including self-efficacy, posttraumatic growth, and neuroticism. The revised measure was significantly associated with psychological health indicators, including persistent grief, depression, and anxiety, but not to the extent as the previous SOC-A. Stability over time was sufficient. The study provides psychometric support for the revised SOC conceptualization and scale. It has several advantages over the previous SOC-A scale (unique variance, distinct factor structure, stability). The scale could be used for clinical and health psychological testing or research into the growing field of studies on resilience over the life span.


1994 ◽  
Vol 4 (9) ◽  
pp. 1585-1604 ◽  
Author(s):  
L. Cantù ◽  
M. Corti ◽  
E. Del Favero ◽  
A. Raudino

2020 ◽  
Author(s):  
Peter Kraus ◽  
Daniel A. Obenchain ◽  
Sven Herbers ◽  
Dennis Wachsmuth ◽  
Irmgard Frank ◽  
...  

<div>The Xe···OCS complex is studied using microwave spectroscopy. Nine isotopologues are measured, and a mass-dependent rm(2) structure is presented. The experiments are supported with a wide array of calculations, including CCSD(T), SAPT, as well as double-hybrid DFT. Trends in the structures of six Rg···OCS complexes (He, Ne, Ar, Kr, Xe, and Hg) are investigated, with particular attention to the deformation of the OCS monomer and relativistic effects. The experimental near-equilibrium structure of Xe···OCS can be predicted to within 11 milliangstrom in the Xe···C distance by correlated wavefunction theory.<br></div>


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