Search results for "Statistical"
showing 10 items of 4960 documents
Quantifying the limits of transition state theory in enzymatic catalysis
2017
Significance Transition state theory (TST) is the most popular theory to calculate the rates of enzymatic reactions. However, in some cases TST could fail due to the violation of the nonrecrossing hypothesis at the transition state. In the present work we show that even for one of the most controversial enzymatic reactions—the hydride transfer catalyzed by dihydrofolate reductase—the error associated to TST represents only a minor correction to the reaction rate. Moreover, this error is actually larger for the reaction in solution than in the enzymatic active site. Based on this finding and on previous studies we propose an “enzymatic shielding” hypothesis which encompasses various aspects …
Reply to "comment on 'Monte Carlo simulations for a Lotka-type model with reactant surface diffusion and interactions' ".
2002
As is well known, a wide class of physical problems, including the kinetics of heterogeneous catalytic reactions, is traditionally described in terms of the master equations ~ME!. The definition of ME allows us not only to perform Monte Carlo ~MC! simulations, but also to develop at the same time appropriate analytical methods @mean field~MF!, cluster approximations, etc. #@ 1#. ME is formally defined when all possible states of a system and the transition rates between these states are specified. This is enough to define only the transition rates K(i! j ) for such elementary processes as particle adsorption, desorption, diffusion, reaction, etc., from the initial state i to the final state…
Spherically averaged versus angle-dependent interactions in quadrupolar fluids
2008
Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this strategy to the determination of the phase behaviour of quadrupolar fluids, where we study the influence of omitting angular degrees of freedom of molecules via an effective spherically symmetric potential obtained from a perturbative expansion. Comparing the liquid-vapor coexistence curve, vapor pressure at coexistence, interfacial tension between the coexisting phases, etc., as obtained from both the models with the full quadrupolar interactions and th…
Short implants (8mm) versus longer implants (≥8mm) with lateral sinus floor augmentation in posterior atrophic maxilla: A meta-analysis of RCT`s in h…
2019
Background One of the greatest challenges that dentists face today is to rehabilitate severe atrophied alveolar ridges in partially and completely edentulous patients with implants. Despite the high survival rate of implants placed next to sinus elevation, this technique presents complications that can be avoided by placing short implants, an option that also presents high survival rates. For this reason, the aim of this study is to compare the survival rate, marginal bone loss and complications associated with short implants (<8 mm) versus longer implants (≥8mm) placed with lateral sinus floor elevation in posterior atrophic maxillae. Material and Methods A literature search was conducted …
Contributions of statistical modelling for the understanding of the nivo-glaciological dynamics of a small arctic glacial basin (Austre Lovén glacier…
2021
Since the middle of the 19th century, the Earth has experienced a climate shift marked by a high rise in temperature (+ 0.85 °C over the period 1880-2012). The Arctic is the region of the world that is warming the most rapidly, at a rate of 2 to 3 times faster than the global average. In this context, all components of the Arctic cryosphere are experiencing a change in their dynamics. Because of their direct links with the atmosphere, glaciers are among the best indicators of these climate variations. Like other glaciers on the globe, the glaciers of Svalbard, which cover 60% of the archipelago’s surface, have been retreating since the end of the Little Ice Age. This retreat, which is refle…
Electronic structure trends of Möbius graphene nanoribbons from minimal-cell simulations
2014
Investigating topological effects in materials requires often the modeling of material systems as a whole. Such modeling restricts system sizes, and makes it hard to extract systematic trends. Here, we investigate the effect of M\"obius topology in the electronic structures of armchair graphene nanoribbons. Using density-functional tight-binding method and minimum-cell simulations through revised periodic boundary conditions, we extract electronic trends merely by changing cells' symmetry operations and respective quantum number samplings. It turns out that for a minimum cell calculation, once geometric and magnetic contributions are ignored, the effect of the global topology is unexpectedl…
New method for field studies on the parapatric distribution of sibling species
1999
Abstract Spatial segregation (parapatry) often occurs between closely related species. The distributions of the two species are sometimes defined with a small overlapping zone (called a `sympatric area') which generally shifts. Exclusion is necessary to explain the persistence and shift of such a spatial pattern. Field studies are carried out to identify the type of interaction that leads to the required exclusion. This is usually achieved by estimating competition and predation parameters to define the type of interaction strong enough to imply exclusion. But interaction parameters are estimated by quantitative methods which require prolonged observation (5–10 years). These estimations are…
Non-volatile memory characteristics of a Ti/HfO2/Pt synaptic device with a crossbar array structure
2022
The resistive switching and synaptic behavior of a fabricated Ti/HfO2/Pt crossbar array device are investigated. The results demonstrated that TiOx layers are created by the movement of oxygen ions during the positive SET process, thereby improving the endurance and multilevel switching behavior of the device. The random properties of SET process were described with the help of stochastic model of memristor based on the length of conductive filament. The analysis of the mean first passage time allows estimating the parameters of the dielectric switching layer such as the activation energy of the diffusive defects, its variation under the influence of the driving voltage and the value of the…
Urban monitoring using multi-temporal SAR and multi-spectral data
2006
In some key operational domains, the joint use of synthetic aperture radar (SAR) and multi-spectral sensors has shown to be a powerful tool for Earth observation. In this paper, we analyze the potentialities of combining interferometric SAR and multi-spectral data for urban area characterization and monitoring. This study is carried out following a standard multi-source processing chain. First, a pre-processing stage is performed taking into account the underlying physics, geometry, and statistical models for the data from each sensor. Second, two different methodologies, one for supervised and another for unsupervised approaches, are followed to obtain features that optimize the urban rela…
The reporting of study and population characteristics in degenerative cervical myelopathy: A systematic review
2017
OBJECT: Degenerative cervical myelopathy [DCM] is a disabling and increasingly prevalent condition. Variable reporting in interventional trials of study design and sample characteristics limits the interpretation of pooled outcomes. This is pertinent in DCM where baseline characteristics are known to influence outcome. The present study aims to assess the reporting of the study design and baseline characteristics in DCM as the premise for the development of a standardised reporting set. METHODS: A systematic review of MEDLINE and EMBASE databases, registered with PROSPERO (CRD42015025497) was conducted in accordance with PRISMA guidelines. Full text articles in English, with >50 patients (p…