scholarly journals Probing the electronic and mechanistic roles of the μ4-sulfur atom in a synthetic CuZ model system

2020 ◽  
Vol 11 (13) ◽  
pp. 3441-3447 ◽  
Author(s):  
Suresh C. Rathnayaka ◽  
Shahidul M. Islam ◽  
Ida M. DiMucci ◽  
Samantha N. MacMillan ◽  
Kyle M. Lancaster ◽  
...  
Keyword(s):  
Experimental Data ◽  
Computational Modeling ◽  
Sulfur Atom ◽  
Active Role ◽  
Model System ◽  
System P

Experimental data and computational modeling indicates an active role for the bridging sulfide ligand in a synthetic CuZ model.

TEMPERATURE-DEPENDENCE OF PROTON CONDUCTIVITY IN HYDROGEN-BONDED MOLECULAR SYSTEMS

2007 ◽  
Vol 21 (19) ◽  
pp. 1239-1252 ◽  
Author(s):  
XIAO-FENG PANG ◽  
BO DENG ◽  
HUAI-WU ZHANG ◽  
YUAN-PING FENG
Keyword(s):  
Experimental Data ◽  
Electric Field ◽  
Temperature Dependence ◽  
Electric Conductivity ◽  
Proton Conductivity ◽  
Model System ◽  
Time Dependent ◽  
Molecular Systems ◽  
Damping Effect ◽  
Hydrogen Bonded

The temperature-dependence of proton electric conductivity in hydrogen-bonded molecular systems with damping effect was studied. The time-dependent velocity of proton and its mobility are determined from the Hamiltonian of a model system. The calculated mobility of (3.57–3.76) × 10-6 m 2/ Vs for uniform ice is in agreement with the experimental value of (1 - 10) × 10-2 m 2/ Vs . When the temperature and damping effects of the medium are considered, the mobility is found to depend on the temperature for various electric field values in the system, i.e. the mobility increases initially and reaches a maximum at about 191 K, but decreases subsequently to a minimum at approximately 241 K, and increases again in the range of 150–270 K. This behavior agrees with experimental data of ice.

cis-to-trans isomerization of azobenzene investigated by using thin films of metal–organic frameworks

2015 ◽  
Vol 17 (35) ◽  
pp. 22721-22725 ◽  
Author(s):  
Xiaojuan Yu ◽  
Zhengbang Wang ◽  
Maria Buchholz ◽  
Nena Füllgrabe ◽  
Sylvain Grosjean ◽  
...  
Keyword(s):  
Thin Films ◽  
Metal Organic Frameworks ◽  
Model System ◽  
Trans Isomerization ◽  
System P ◽  
Metal Organic

The energetic barrier for the cis-to-trans isomerization of azobenzene was experimentally investigated by using thin films of azobenzene-containing MOFs as well-defined model system.

Probing eumelanin photoprotection using a catechol:quinone heterodimer model system

2019 ◽  
Vol 216 ◽  
pp. 520-537 ◽  
Author(s):  
Christopher Grieco ◽  
Jennifer M. Empey ◽  
Forrest R. Kohl ◽  
Bern Kohler
Keyword(s):  
Model System ◽  
System P

Here, we investigate the photochemistry of a catechol : o-quinone heterodimer as a model system for uncovering the photoprotective roots of eumelanin.

scholarly journals Intramolecular multi-bond strain: the unrecognized side of the dichotomy of conjugated systems

2016 ◽  
Vol 7 (9) ◽  
pp. 5872-5878 ◽  
Author(s):  
Yirong Mo ◽  
Huaiyu Zhang ◽  
Peifeng Su ◽  
Peter D. Jarowski ◽  
Wei Wu
Keyword(s):  
Model System ◽  
Conjugated Systems ◽  
System P ◽  
Bond Strain ◽  
Linear B

Apart from the more familiar π-conjugation, there is also significant π–π repulsion which is a kind of unrecognized intramolecular strain and can be quantified with the linear B4H2 model system.

Circadian clocks and phosphorylation: Insights from computational modeling

2009 ◽  
Vol 4 (3) ◽  
pp. 290-303 ◽  
Author(s):  
Jean-Christophe Leloup
Keyword(s):  
Experimental Data ◽  
Computational Modeling ◽  
Regulatory Mechanism ◽  
Circadian Clocks ◽  
Recent Experimental Data ◽  
Sleep Phase ◽  
Clock Proteins ◽  
High Degree ◽  
Clock Protein

AbstractCircadian clocks are based on a molecular mechanism regulated at the transcriptional, translational and post-translational levels. Recent experimental data unravel a complex role of the phosphorylations in these clocks. In mammals, several kinases play differential roles in the regulation of circadian rhythmicity. A dysfunction in the phosphorylation of one clock protein could lead to sleep disorders such as the Familial Advanced Sleep Phase Disorder, FASPS. Moreover, several drugs are targeting kinases of the circadian clocks and can be used in cancer chronotherapy or to treat mood disorders. In Drosophila, recent experimental observations also revealed a complex role of the phosphorylations. Because of its high degree of homology with mammals, the Drosophila system is of particular interest. In the circadian clock of cyanobacteria, an atypical regulatory mechanism is based only on three clock proteins (KaiA, KaiB, KaiC) and ATP and is sufficient to produce robust temperature-compensated circadian oscillations of KaiC phosphorylation. This review will show how computational modeling has become a powerful and useful tool in investigating the regulatory mechanism of circadian clocks, but also how models can give rise to testable predictions or reveal unexpected results.

Direct Approach to Atomistic Ab Initio Studies of Precipitate Growth in Alloys

2009 ◽  
Vol 1229 ◽  
Author(s):  
Flemming JH Ehlers ◽  
Randi Holmestad
Keyword(s):  
Ab Initio ◽  
Active Role ◽  
Experimental Information ◽  
Host Lattice ◽  
Model System ◽  
Direct Approach ◽  
Conventional View ◽  
Atomistic Modelling ◽  
Transmission Electron ◽  
Precipitate Growth

AbstractA dramatic gain in the knowledge of precipitate formation, composition, and evolution in alloys has been achieved in the recent years with improvement of transmission electron microscopy techniques for direct structural imaging [1]. A detailed understanding of the microstructure is often essential for control and manipulation of materials properties: an important example for metals is the significant hardening of Al alloys by particular precipitates from a sequence strongly dependent on alloying element concentration and the treatment of the material [2]. The wealth of experimental information provides a playground for theory in the context of elucidating precipitate growth mechanisms and influence on the host material. A head-on approach to atomistic modelling of these phenomena using an ab initio based scheme is conventionally deemed highly desired but impractical. The basic argument is that the system of any reasonably sized (i.e. realistic) and well isolated microstructure will simply contain too many atoms. We will challenge this conventional view: it is argued that most of the atoms of the above mentioned system do not play an active role in the growth discussion, hence need not be included in the modelling. Subsequently, a model system is presented which offers a highly accurate description of the interface between the host lattice and a microstructure of an arbitrary size, for the case where this interface is coherent and compositionally abrupt. When used in conjunction with other approaches already available, this model system offers a direct approach to atomistic ab initio studies of microstructure growth. A general introduction to the modelling scheme will be presented, with the particular application being the main hardening precipitate β'' in the Al-Mg-Si alloy. [1] K. W. Urban, Nature Mater. 8, 260 (2009). [2] C. D. Marioara, S. J. Andersen, H. W. Zandbergen, and R. Holmestad, Metal. Mater. Trans. A 36A, 691 (2005).

scholarly journals Fixation durations in scene viewing: Experimental data and computational modeling

2010 ◽  
Vol 8 (6) ◽  
pp. 1107-1107 ◽  
Author(s):  
A. Nuthmann ◽  
T. J. Smith ◽  
J. M. Henderson
Keyword(s):  
Experimental Data ◽  
Computational Modeling ◽  
Fixation Durations ◽  
Scene Viewing

scholarly journals Modern Democracy-Welfare State and Public Goods. A current consequence for Greece.

2019 ◽  
Author(s):  
EMMANOUIL MAVROZACHARAKIS
Keyword(s):  
Public Goods ◽  
Public Investment ◽  
Active Role ◽  
The State ◽  
Right Wing ◽  
Modern Democracy ◽  
Role Of The State ◽  
System P ◽  
A Current

People expect the state to create jobs and provide them with a social security net. Whatever its defects, whatever the virtues of the private sector, no structure other than the state can today provide citizens with the basic public goods. Under the present right-wing government of Nea Dimokratia in Greece, which is not particularly at odds with neoliberalism, a very active role of the state is not expected. Also is nor expected the introduction of a serious program of public investment and demand-boosting to stimulate the national economy and enter into a virtuous circle of recovery. Greece, which has undergone the economic crisis with drastic cuts in its traditionally deficient social state, has to respond directly to the marked underinvestment in public goods (in key areas such as education, health, natural disasters, dealing with decent living conditions).The most important tool for inputting resources is the tax system.

scholarly journals A Genome for the Environment

2017 ◽  
Author(s):  
Dieter Ebert
Keyword(s):  
Phenotypic Plasticity ◽  
Natural History ◽  
Germ Cells ◽  
Model System ◽  
National Institutes Of Health ◽  
Model Systems ◽  
Model Organisms ◽  
Biological Research ◽  
System P ◽  
A Genome

Water fleas of the genus Daphnia are among the oldest model systems in biological research. Today, we know more about their natural history and ecology than of any other taxon. The Daphnia model also has left a notable mark on other fields. élie Metchnikoff used Daphnia to test his 1908 Nobel prize–winning idea that macrophages attack invading parasites as part of cellular immunity. August Weismann's studies of water fleas were instrumental in developing his theory that only germ cells transmit heritable information in animals. Richard Woltereck used Daphnia to develop the notion of phenotypic plasticity—that an organism can change its characteristics in response to the environment—an idea that still guides experiments with many organisms that distinguish genetic from environmental effects. With all of these historical achievements, why did the National Institutes of Health (NIH) only recently add Daphnia to its list of model organisms for biomedical research? Moreover, why has Daphnia, at this point in time, become NIH's 13th model system?

Cephalochordate Nervous System

2018 ◽  
Author(s):  
Simona Candiani ◽  
Mario Pestarino
Keyword(s):  
Experimental Data ◽  
Nervous System ◽  
Evolutionary History ◽  
Molecular Methods ◽  
Neuronal Circuits ◽  
Serotonergic Neurons ◽  
Nervous Systems ◽  
System P ◽  
History Of ◽  
Peripheral Nervous Systems

The central and peripheral nervous systems of amphioxus adults and larvae are characterized by morphofunctional features relevant to understanding the origins and evolutionary history of the vertebrate CNS. Classical neuroanatomical studies are mainly on adult amphioxus, but there has been a recent focus, both by TEM and molecular methods, on the larval CNS. The latter is small and remarkably simple, and new data on the localization of glutamatergic, GABAergic/glycinergic, cholinergic, dopaminergic, and serotonergic neurons within the larval CNS are now available. In consequence, it has been possible begin the process of identifying specific neuronal circuits, including those involved in controlling larval locomotion. This is especially useful for the insights it provides into the organization of comparable circuits in the midbrain and hindbrain of vertebrates. A much better understanding of basic chordate CNS organization will eventually be possible when further experimental data will emerge.

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