scholarly journals The high-energy band in the photoelectron spectrum of alkanes and its dependence on molecular structure

1999 ◽  
Vol 64 (11) ◽  
pp. 673-680 ◽  
Author(s):  
Ivan Gutman ◽  
Viktorija Gineityte ◽  
Mirko Lepovic ◽  
Miroslav Petrovic
Keyword(s):  
Molecular Structure ◽  
Energy Band ◽  
Photoelectron Spectrum ◽  
Line Graph ◽  
Energy Levels ◽  
Molecular Graph ◽  
High Energy ◽  
Saturated Hydrocarbons ◽  
Ionization Energies ◽  
Laplacian Eigenvalues

In the model for the ionization energies of the C2s-electrons in saturated hydrocarbons, put forward by Heilbronner et al., the energy levels are calculated as eigenvalues of the line graph of the hydrogen-filled molecular graph. It is now shown that in the case of alkanes, these energy levels are related to the Laplacian eigenvalues of the molecular graph. A few rules are formulated, relating these ionization energies with molecular structure.

The Number of High-Energy Bands in the Photoelectron Spectrum of Alkanes

2000 ◽  
Vol 55 (11-12) ◽  
pp. 973-988 ◽  
Author(s):  
Russell Merris ◽  
Ivan Gutman
Keyword(s):  
Electron Energy ◽  
Photoelectron Spectrum ◽  
Energy Levels ◽  
High Energy ◽  
Quaternary Carbon ◽  
Energy Bands

Abstract It was observed that within the Bieri-Dill-Heilbronner-Schmelzer model for the calculation of the ion-ization energies of alkanes CnH2n+2, there are exactly n C2s -electron energy levels lying below the degenerate α-ß manifold. We now show that, indeed, this regularity is obeyed by practically all alkane species. Exceptions do exist, but they must possess a (chemically infeasible) group of more than six mutually connected quaternary carbon atoms.

scholarly journals The Use of Lasers in Dental Materials: A Review

Materials ◽  
2021 ◽  
Vol 14 (12) ◽  
pp. 3370
Author(s):  
Emmanouil-George C. Tzanakakis ◽  
Evangelos Skoulas ◽  
Eudoxie Pepelassi ◽  
Petros Koidis ◽  
Ioannis G. Tzoutzas
Keyword(s):  
Energy Levels ◽  
Dental Materials ◽  
High Strength ◽  
Surface Characteristics ◽  
High Energy ◽  
Zirconia Ceramics ◽  
Material Management ◽  
Laboratory Procedures ◽  
Laser Devices ◽  
Exact Point

Lasers have been well integrated in clinical dentistry for the last two decades, providing clinical alternatives in the management of both soft and hard tissues with an expanding use in the field of dental materials. One of their main advantages is that they can deliver very low to very high concentrated power at an exact point on any substrate by all possible means. The aim of this review is to thoroughly analyze the use of lasers in the processing of dental materials and to enlighten the new trends in laser technology focused on dental material management. New approaches for the elaboration of dental materials that require high energy levels and delicate processing, such as metals, ceramics, and resins are provided, while time consuming laboratory procedures, such as cutting restorative materials, welding, and sintering are facilitated. In addition, surface characteristics of titanium alloys and high strength ceramics can be altered. Finally, the potential of lasers to increase the adhesion of zirconia ceramics to different substrates has been tested for all laser devices, including a new ultrafast generation of lasers.

scholarly journals Computing Topological Indices for Para-Line Graphs of Anthracene

2019 ◽  
Vol 17 (1) ◽  
pp. 955-962 ◽  
Author(s):  
Zhiqiang Zhang ◽  
Zeshan Saleem Mufti ◽  
Muhammad Faisal Nadeem ◽  
Zaheer Ahmad ◽  
Muhammad Kamran Siddiqui ◽  
...  
Keyword(s):  
Graph Theory ◽  
Chemical Compound ◽  
Line Graph ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Molar Refraction ◽  
Chromatographic Behavior ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
And Mathematics

AbstractAtoms displayed as vertices and bonds can be shown by edges on a molecular graph. For such graphs we can find the indices showing their bioactivity as well as their physio-chemical properties such as the molar refraction, molar volume, chromatographic behavior, heat of atomization, heat of vaporization, magnetic susceptibility, and the partition coefficient. Today, industry is flourishing because of the interdisciplinary study of different disciplines. This provides a way to understand the application of different disciplines. Chemical graph theory is a mixture of chemistry and mathematics, which plays an important role in chemical graph theory. Chemistry provides a chemical compound, and graph theory transforms this chemical compound into a molecular graphwhich further is studied by different aspects such as topological indices.We will investigate some indices of the line graph of the subdivided graph (para-line graph) of linear-[s] Anthracene and multiple Anthracene.

Effects of dietary energy levels on ovarian and uterine expression of IGF-1R and EGFR mRNA in prepubertal gilts

2008 ◽  
Vol 5 (2) ◽  
pp. 159-164
Author(s):  
Li Bo ◽  
Zhang He ◽  
Zhang Jing ◽  
Sun Bo-Xing ◽  
Chen Lu ◽  
...  
Keyword(s):  
Growth Factor ◽  
Energy Intake ◽  
Energy Levels ◽  
Growth Factor Receptor ◽  
High Energy ◽  
Diet Group ◽  
Free Access ◽  
Access To Water ◽  
Moderate Energy ◽  
Epidermal Growth

AbstractNine prepubertal gilts (JunMu No. 1) were randomly allocated into three groups (n=3) and fed with a high-energy diet (Group H), a low-energy diet (Group L), or a moderate-energy diet (Group M) for 14 days. Free access to water was provided throughout the research period. Ovaries and uteri were collected after the energy treatments, and processed for determination of the absolute quantities of insulin-like growth factor receptor (IGF-1R) and epidermal growth factor receptor (EGFR) mRNA, using real-time polymerase chain reaction (PCR). The expression of IGF-1R and EGFR mRNA in ovaries and uteri was significantly ranked as: Group H>Group M>Group L (P<0.05). This result suggests that high energy intake markedly enhanced the ovarian and uterine expression of IGF-1R and EGFR in prepubertal gilts, whereas insufficient energy intake markedly inhibited such expression. IGF-1R and EGFR may be involved in mediating the effects of energy intake on the development of the reproductive system in prepubertal gilts.

In silico study of binding affinity of nitrogenous bicyclic heterocycles: fragment-to-fragment approach

2020 ◽  
Vol 15 (2) ◽  
pp. 49-59
Author(s):  
Yevheniia Velihina ◽  
Nataliya Obernikhina ◽  
Stepan Pilyo ◽  
Maryna Kachaeva ◽  
Oleksiy Kachkovsky ◽  
...  
Keyword(s):  
Amino Acids ◽  
Binding Affinity ◽  
In Silico ◽  
Density Functional ◽  
Energy Levels ◽  
Aromatic Amino Acids ◽  
Electron System ◽  
High Energy ◽  
Proton Donor ◽  
Stabilization Energy

The binding affinity of model aromatic amino acids and heterocycles and their derivatives condensed with pyridine were investigated in silico and are presented in the framework of fragment-to-fragment approach. The presented model describes interaction between pharmacophores and biomolecules. Scrupulous data analysis shows that expansion of the π-electron system by heterocycles annelation causes the shifting up of high energy levels, while the appearance of new the dicoordinated nitrogen atom is accompanied by decreasing of the donor-acceptor properties. Density Functional Theory (DFT) wB97XD/6-31(d,p)/calculations of π-complexes of the heterocycles 1-3 with model fragments of aromatic amino acids, which were formed by π-stack interaction, show an increase in the stabilization energy of π-complexes during the moving from phenylalanine to tryptophan. DFT calculation of pharmacophore complexes with model proton-donor amino acid by the hydrogen bonding mechanism (H-B complex) shows that stabilization energy (DE) increases from monoheterocycles to their condensed derivatives. The expansion of the π-electron system by introducing phenyl radicals to the oxazole cycle as reported earlier [18] leads to a decrease in the stabilization energy of the [Pharm-BioM] complexes in comparison with the annelated oxazole by the pyridine cycle.

MUFFIN: multi-scale feature fusion for drug–drug interaction prediction

2021 ◽  
Author(s):  
Yujie Chen ◽  
Tengfei Ma ◽  
Xixi Yang ◽  
Jianmin Wang ◽  
Bosheng Song ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Deep Learning ◽  
Medical Information ◽  
Feature Fusion ◽  
Molecular Graph ◽  
Knowledge Graph ◽  
Sequence Information ◽  
Learning Models ◽  
Scale Feature ◽  
Multi Scale

Abstract Motivation Adverse drug–drug interactions (DDIs) are crucial for drug research and mainly cause morbidity and mortality. Thus, the identification of potential DDIs is essential for doctors, patients and the society. Existing traditional machine learning models rely heavily on handcraft features and lack generalization. Recently, the deep learning approaches that can automatically learn drug features from the molecular graph or drug-related network have improved the ability of computational models to predict unknown DDIs. However, previous works utilized large labeled data and merely considered the structure or sequence information of drugs without considering the relations or topological information between drug and other biomedical objects (e.g. gene, disease and pathway), or considered knowledge graph (KG) without considering the information from the drug molecular structure. Results Accordingly, to effectively explore the joint effect of drug molecular structure and semantic information of drugs in knowledge graph for DDI prediction, we propose a multi-scale feature fusion deep learning model named MUFFIN. MUFFIN can jointly learn the drug representation based on both the drug-self structure information and the KG with rich bio-medical information. In MUFFIN, we designed a bi-level cross strategy that includes cross- and scalar-level components to fuse multi-modal features well. MUFFIN can alleviate the restriction of limited labeled data on deep learning models by crossing the features learned from large-scale KG and drug molecular graph. We evaluated our approach on three datasets and three different tasks including binary-class, multi-class and multi-label DDI prediction tasks. The results showed that MUFFIN outperformed other state-of-the-art baselines. Availability and implementation The source code and data are available at https://github.com/xzenglab/MUFFIN.

Metabolic and energy correlates of intracellular pH in progressive fatigue of squid (L. brevis) mantle muscle

1996 ◽  
Vol 271 (5) ◽  
pp. R1403-R1414 ◽  
Author(s):  
H. O. Portner ◽  
E. Finke ◽  
P. G. Lee
Keyword(s):  
Free Energy ◽  
Critical Velocity ◽  
Energy Levels ◽  
High Energy ◽  
Swimming Velocity ◽  
High Energy Phosphates ◽  
Energy Status ◽  
Intracellular Acidosis ◽  
Model Calculations

Squid (Lolliguncula brevis) were exercised at increasing swimming speeds to allow us to analyze the correlated changes in intracellular metabolic, acid-base, and energy status of the mantle musculature. Beyond a critical swimming velocity of 1.5 mantle lengths/s, an intracellular acidosis developed that was caused by an initial base loss from the cells, the onset of respiratory acidification, and, predominantly, octopine formation. The acidosis was correlated with decreasing levels of phospho-L-arginine and, thus, supported ATP buffering at the expense of the phosphagen. Monohydrogenphosphate, the actual substrate of glycogen phosphorylase accumulated, enabling glycogen degradation, despite progressive acidosis. In addition to octopine, succinate, and glycerophosphate accumulation, the onset of acidosis characterizes the critical velocity and indicates the transition to a non-steady-state time-limited situation. Accordingly, swimming above the critical velocity caused cellular energy levels (in vivo Gibbs free energy change of ATP hydrolysis) to fall. A minimal value was reached at about -45 kJ/mol. Model calculations demonstrate that changes in free Mg2+ levels only minimally affect ATP free energy, but minimum levels are relevant in maintaining functional concentrations of Mg(2+)-complexed adenylates. Model calculations also reveal that phosphagen breakdown enabled L. brevis to reach swimming speeds about three times higher than the critical velocity. Comparison of two offshore squid species (Loligo pealei and Illex illecebrosus) with the estuarine squid L.brevis indicates that the latter uses a strategy to delay the exploitation of high-energy phosphates and protect energy levels at higher than the minimum levels (-42 kJ/mol) characterizing fatigue in the other species. A more economical use of anaerobic resources and an early reduction in performance may enable L. brevis to tolerate more extreme environmental conditions in shallow estuarine waters and even hypoxic environments and to prevent a fatal depletion of energy stores.

scholarly journals On the Multiplicative Degree-Based Topological Indices of Silicon-Carbon Si2C3-I[p,q] and Si2C3-II[p,q]

Symmetry ◽  
2018 ◽  
Vol 10 (8) ◽  
pp. 320 ◽  
Author(s):  
Young Kwun ◽  
Abaid Virk ◽  
Waqas Nazeer ◽  
M. Rehman ◽  
Shin Kang
Keyword(s):  
Molecular Structure ◽  
Graph Theory ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Topological Indices ◽  
Molecular Compound ◽  
Zagreb Indices ◽  
Silicon Carbon ◽  
Physico Chemical ◽  
Structure Research

The application of graph theory in chemical and molecular structure research has far exceeded people’s expectations, and it has recently grown exponentially. In the molecular graph, atoms are represented by vertices and bonds by edges. Topological indices help us to predict many physico-chemical properties of the concerned molecular compound. In this article, we compute Generalized first and multiplicative Zagreb indices, the multiplicative version of the atomic bond connectivity index, and the Generalized multiplicative Geometric Arithmetic index for silicon-carbon Si2C3−I[p,q] and Si2C3−II[p,q] second.

The protein and energy nutrition of the pig. V. The effect of varying the protein and energy levels in the ‘finishing diets’ of heavy pigs

1965 ◽  
Vol 65 (3) ◽  
pp. 405-409 ◽  
Author(s):  
D. W. Robinson
Keyword(s):  
Crude Protein ◽  
Energy Levels ◽  
Live Weight ◽  
High Energy ◽  
Feeding Trial ◽  
Large White ◽  
High Energy Level ◽  
Finishing Diets ◽  
Main Effects ◽  
Carcass Measurement

1. A feeding trial was carried out using fortyeight Large White pigs, individually fed in a Danish type piggery. Six different diets prepared at two levels of digestible energy and three levels of crude protein were fed to eight replicates consisting of four hogs and four gilts per replicate. A record was maintained of the weekly live-weight gain and food was given at a defined restricted level in relation to the live weight. Carcass quality was assessed by complete dissection into visible lean, fat and bone etc.2. Of the main effects, energy, supply was without significant effect upon growth, food conversion efficiency (FCE) or any carcass characteristics except body length which was increased with a high energy level. The protein level in the diet had a significant effect upon the percentage of carcass lean and the killing-out percentage, the higher levels of protein increasing both these measurements significantly. Gilts were significantly superior to hogs in every carcass measurement although hogs grew significantly faster.

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