On the Topological Characterization of Fullerene-Like Materials Using Zagreb Indices-Based Topological Descriptors

2015 ◽  
Vol 812 ◽  
pp. 459-464
Author(s):  
Tamás Réti ◽  
István László ◽  
Asma Hamzeh
Keyword(s):  
Molecular Descriptors ◽  
Topological Descriptors ◽  
Second Step ◽  
Stability Prediction ◽  
Step Method ◽  
Topological Characterization ◽  
Zagreb Indices ◽  
The Stability ◽  
Fullerene Graphs

To classify quantitatively the topological structure of all carbon fullerene molecules (fullerene graphs) we suggest a novel two-step method based on the following concept: As a first step, the duals of the fullerene graphs are generated, and as a second step, by using two molecular descriptors called Zagreb indices, we construct appropriately defined topological indices for structural characterization of fullerene isomers. Performing comparative tests on the set of C40 fullerene isomers, it will be demonstrated that the method suggested can be efficiently applicable to the stability prediction of fullerene-like materials.

A Method to Assess the Quality of Studies That Examine the Toxicity of Engineered Nanomaterials

2010 ◽  
Vol 29 (4) ◽  
pp. 402-410 ◽  
Author(s):  
Jeffrey W. Card ◽  
Bernadene A. Magnuson
Keyword(s):  
Physicochemical Characterization ◽  
Engineered Nanomaterials ◽  
Second Step ◽  
Step Method ◽  
Nanomaterial Characterization

As reports on the safety of various nanomaterials have yielded conflicting results, assessment of the reliability of each study is required to objectively interpret overall safety of the nanomaterial. A 2-step method to assess the quality of nanotoxicity studies is described. The first step uses a publicly available tool to rank the reliability of the study based on adequacy of design and documentation of methods, materials, and results, providing a “study score.” The second step determines the completeness of physicochemical characterization of the nanomaterial/nanomaterials assessed within the study, providing a “nanomaterial score.” This approach is encouraged to promote the notion that for studies conducted with nanomaterials, the combination of a reliable study and sufficient nanomaterial characterization is of significantly greater value than either of these alone. It is anticipated that the use and evolution of this approach will assist with the design and interpretation of studies assessing nanomaterial toxicity.

TEM characterization of Au/Polysilicon interactions

1990 ◽  
Vol 48 (4) ◽  
pp. 650-651
Author(s):  
N. David Theodore ◽  
Leslie H. Allen ◽  
C. Barry Carter ◽  
James W. Mayer
Keyword(s):  
Solid Phase ◽  
Single Crystal Silicon ◽  
Chemical Vapor ◽  
Electrical Contacts ◽  
Silicon Substrates ◽  
Crystal Silicon ◽  
Transmission Electron ◽  
Polysilicon Films ◽  
The Stability

Metal/polysilicon investigations contribute to an understanding of issues relevant to the stability of electrical contacts in semiconductor devices. These investigations also contribute to an understanding of Si lateral solid-phase epitactic growth. Metals such as Au, Al and Ag form eutectics with Si. reactions in these metal/polysilicon systems lead to the formation of large-grain silicon. Of these systems, the Al/polysilicon system has been most extensively studied. In this study, the behavior upon thermal annealing of Au/polysilicon bilayers is investigated using cross-section transmission electron microscopy (XTEM). The unique feature of this system is that silicon grain-growth occurs at particularly low temperatures ∽300°C).Gold/polysilicon bilayers were fabricated on thermally oxidized single-crystal silicon substrates. Lowpressure chemical vapor deposition (LPCVD) at 620°C was used to obtain 100 to 400 nm polysilicon films. The surface of the polysilicon was cleaned with a buffered hydrofluoric acid solution. Gold was then thermally evaporated onto the samples.

Preparation and Characterization of β-glucosidase Films for Stabilization and Handling in Dry Configurations

2020 ◽  
Vol 21 (8) ◽  
pp. 741-747
Author(s):  
Liguang Zhang ◽  
Yanan Shen ◽  
Wenjing Lu ◽  
Lengqiu Guo ◽  
Min Xiang ◽  
...  
Keyword(s):  
Tensile Strength ◽  
Protein Function ◽  
Protein Stabilization ◽  
Functional Protein ◽  
Elongation At Break ◽  
Gelatin Films ◽  
The Stability ◽  
And Function ◽  
General Method

Background: Although the stability of proteins is of significance to maintain protein function for therapeutical applications, this remains a challenge. Herein, a general method of preserving protein stability and function was developed using gelatin films. Method: Enzymes immobilized onto films composed of gelatin and Ethylene Glycol (EG) were developed to study their ability to stabilize proteins. As a model functional protein, β-glucosidase was selected. The tensile properties, microstructure, and crystallization behavior of the gelatin films were assessed. Result: Our results indicated that film configurations can preserve the activity of β-glucosidase under rigorous conditions (75% relative humidity and 37°C for 47 days). In both control films and films containing 1.8 % β-glucosidase, tensile strength increased with increased EG content, whilst the elongation at break increased initially, then decreased over time. The presence of β-glucosidase had a negligible influence on tensile strength and elongation at break. Scanning electron-microscopy (SEM) revealed that with increasing EG content or decreasing enzyme concentrations, a denser microstructure was observed. Conclusion: In conclusion, the dry film is a promising candidate to maintain protein stabilization and handling. The configuration is convenient and cheap, and thus applicable to protein storage and transportation processes in the future.

Molecular Topology and Other Promiscuity Determinants as Predictors of Therapeutic Class - A Theoretical Framework to Guide Drug Repositioning?

2018 ◽  
Vol 18 (13) ◽  
pp. 1110-1122 ◽  
Author(s):  
Juan F. Morales ◽  
Lucas N. Alberca ◽  
Sara Chuguransky ◽  
Mauricio E. Di Ianni ◽  
Alan Talevi ◽  
...  
Keyword(s):  
Molecular Descriptors ◽  
Drug Repositioning ◽  
Drug Repurposing ◽  
Topological Descriptors ◽  
Log P ◽  
Acidity Constant ◽  
Molecular Topology ◽  
Clustering Methods ◽  
Mean Values ◽  
Qsar Models

Much interest has been paid in the last decade on molecular predictors of promiscuity, including molecular weight, log P, molecular complexity, acidity constant and molecular topology, with correlations between promiscuity and those descriptors seemingly being context-dependent. It has been observed that certain therapeutic categories (e.g. mood disorders therapies) display a tendency to include multi-target agents (i.e. selective non-selectivity). Numerous QSAR models based on topological descriptors suggest that the topology of a given drug could be used to infer its therapeutic applications. Here, we have used descriptive statistics to explore the distribution of molecular topology descriptors and other promiscuity predictors across different therapeutic categories. Working with the publicly available ChEMBL database and 14 molecular descriptors, both hierarchical and non-hierchical clustering methods were applied to the descriptors mean values of the therapeutic categories after the refinement of the database (770 drugs grouped into 34 therapeutic categories). On the other hand, another publicly available database (repoDB) was used to retrieve cases of clinically-approved drug repositioning examples that could be classified into the therapeutic categories considered by the aforementioned clusters (111 cases), and the correspondence between the two studies was evaluated. Interestingly, a 3- cluster hierarchical clustering scheme based on only 14 molecular descriptors linked to promiscuity seem to explain up to 82.9% of approved cases of drug repurposing retrieved of repoDB. Therapeutic categories seem to display distinctive molecular patterns, which could be used as a basis for drug screening and drug design campaigns, and to unveil drug repurposing opportunities between particular therapeutic categories.

scholarly journals Nanotechnology in Roman Opaque Red Glass from the 2nd Century AD. Archaeometric Investigation in Red Sectilia from the Decoration of the Lucius Verus Villa in Rome

Heritage ◽  
2019 ◽  
Vol 2 (3) ◽  
pp. 2597-2611 ◽  
Author(s):  
Mario Bandiera ◽  
Patrice Lehuédé ◽  
Marco Verità ◽  
Luis Alves ◽  
Isabelle Biron ◽  
...  
Keyword(s):  
Chemical Composition ◽  
Chemical Characterization ◽  
Second Step ◽  
Colorimetric Analysis ◽  
Historical Sources ◽  
Pixe Analysis ◽  
X Ray ◽  
Colorimetric Measurements ◽  
Shed Light

This work aims to characterise the chemical composition of Roman opaque red glass sectilia dated to the 2nd century A.D and to shed light on Roman glassmaking production of different shades of red, from red to reddish-brown. Due to the lack of technical historical sources for this period many questions about technological aspects still remain. In this project a multi-disciplinary approach is in progress to investigate the red glass sectilia with several red hues from the Imperial Villa of Lucius Verus (161–169 A.D.) in Rome. First, colorimetric measurements were taken to identify the various red hues. The second step was chemical characterization of the samples and the identification of crystalline colouring phases. Particle Induced X-Ray Emission (PIXE) analysis was used to investigate the chemical composition of these glass samples, while the crystalline phases were identified by Raman Spectroscopy and Scanning Electrons Microscope with Energy Dispersive X-ray Spectrometry (SEM-EDS). Using SEM-EDS nanoparticles were detected as a colouring agent, the chemical composition and the morphology of which has been studied in depth. This information has been compared with the colorimetric analysis to establish any correlation with the different colour hues.

Effect of pH and temperature on the infectivity of human coronavirus 229E

1989 ◽  
Vol 35 (10) ◽  
pp. 972-974 ◽  
Author(s):  
Alain Lamarre ◽  
Pierre J. Talbot
Keyword(s):  
Incubation Period ◽  
Storage Conditions ◽  
Viral Infectivity ◽  
Human Coronavirus ◽  
Virus Growth ◽  
The Stability ◽  
And Storage ◽  
Influence Of Ph ◽  
Human Coronavirus 229E

The stability of human coronavirus 229E infectivity was maximum at pH 6.0 when incubated at either 4 or 33 °C. However, the influence of pH was more pronounced at 33 °C. Viral infectivity was completely lost after a 14-day incubation period at 22, 33, or 37 °C but remained relatively constant at 4 °C for the same length of time. Finally, the infectious titer did not show any significant reduction when subjected to 25 cycles of thawing and freezing. These studies will contribute to optimize virus growth and storage conditions, which will facilitate the molecular characterization of this important pathogen.Key words: coronavirus, pH, temperature, infectivity, human coronavirus.

scholarly journals Characterization of Cocycle Attractors for Nonautonomous Reaction–Diffusion Equations

2016 ◽  
Vol 26 (08) ◽  
pp. 1650135 ◽  
Author(s):  
C. A. Cardoso ◽  
J. A. Langa ◽  
R. Obaya
Keyword(s):  
Chaotic Dynamics ◽  
Linear Part ◽  
Reaction Diffusion ◽  
Positive Cone ◽  
Reaction Diffusion Equations ◽  
Diffusion Equations ◽  
Minimal Set ◽  
Full Characterization ◽  
The Stability

In this paper, we describe in detail the global and cocycle attractors related to nonautonomous scalar differential equations with diffusion. In particular, we investigate reaction–diffusion equations with almost-periodic coefficients. The associated semiflows are strongly monotone which allow us to give a full characterization of the cocycle attractor. We prove that, when the upper Lyapunov exponent associated to the linear part of the equations is positive, the flow is persistent in the positive cone, and we study the stability and the set of continuity points of the section of each minimal set in the global attractor for the skew product semiflow. We illustrate our result with some nontrivial examples showing the richness of the dynamics on this attractor, which in some situations shows internal chaotic dynamics in the Li–Yorke sense. We also include the sublinear and concave cases in order to go further in the characterization of the attractors, including, for instance, a nonautonomous version of the Chafee–Infante equation. In this last case we can show exponentially forward attraction to the cocycle (pullback) attractors in the positive cone of solutions.

A TWELFTH-ORDER FOUR-STEP FORMULA FOR THE NUMERICAL INTEGRATION OF THE ONE-DIMENSIONAL SCHRÖDINGER EQUATION

2003 ◽  
Vol 14 (08) ◽  
pp. 1087-1105 ◽  
Author(s):  
ZHONGCHENG WANG ◽  
YONGMING DAI
Keyword(s):  
Schrödinger Equation ◽  
Numerical Integration ◽  
Schrodinger Equation ◽  
Numerical Test ◽  
New Method ◽  
Step Method ◽  
One Dimensional ◽  
The Stability ◽  
The One ◽  
Order Four

A new twelfth-order four-step formula containing fourth derivatives for the numerical integration of the one-dimensional Schrödinger equation has been developed. It was found that by adding multi-derivative terms, the stability of a linear multi-step method can be improved and the interval of periodicity of this new method is larger than that of the Numerov's method. The numerical test shows that the new method is superior to the previous lower orders in both accuracy and efficiency and it is specially applied to the problem when an increasing accuracy is requested.

Sign in / Sign up

Export Citation Format

Share Document