Search results for: molecular imprinting

Authors: V. Barbakadze, L. Gogilashvili, L. Amiranashvili, M. Merlani, K .Mulkijanyan

Abstract:

According to IR, 13C and 1H NMR, APT, 1D NOE, 2D heteronuclear 1H/13C HSQC and 2D DOSY experiments the main chemical constituent of high-molecular preparations from Symphytum asperum, S. caucasicum, S. officinale and Anchusa italica (Boraginaceae) was found to be caffeic acid-derived polyether, namely poly[3-(3,4-dihydroxyphenyl)glyceric acid] (PDPGA) or poly[oxy-1-carboxy-2-(3,4-dihydroxyphenyl)ethylene]. Most carboxylic groups of this polymer of A. italica are methylated.

Keywords: Anchusa, poly[3-(3, 4-dihydroxyphenyl)glyceric acid], poly[oxy-1-carboxy-2-(3, 4-dihydroxyphenyl)ethylene], Symphytum.

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Authors: Norsakinah Mohammad Osman, Ali Etemad, Patimah Ismail

Abstract:

Type 2 diabetes mellitus (T2DM) is a complex metabolic disorder that characterized by the presence of high glucose in blood that cause from insulin resistance and insufficiency due to deterioration β-cell Langerhans functions. T2DM is commonly caused by the combination of inherited genetic variations as well as our own lifestyle. Metallothionein (MT) is a known cysteine-rich protein responsible in helping zinc homeostasis which is important in insulin signaling and secretion as well as protection our body from reactive oxygen species (ROS). MT scavenged ROS and free radicals in our body happen to be one of the reasons of T2DM and its complications. The objective of this study was to investigate the association of MT1A and MT2A polymorphisms between T2DM and control subjects among Malay populations. This study involved 150 T2DM and 120 Healthy individuals of Malay ethnic with mixed genders. The genomic DNA was extracted from buccal cells and amplified for MT1A and MT2A loci; the 347bp and 238bp banding patterns were respectively produced by mean of the Polymerase Chain Reaction (PCR). The PCR products were digested with Mlucl and Tsp451 restriction enzymes respectively and producing fragments lengths of (158/189/347bp) and (103/135/238bp) respectively. The ANOVA test was conducted and it shown that there was a significant difference between diabetic and control subjects for age, BMI, WHR, SBP, FPG, HBA1C, LDL, TG, TC and family history with (P<0.05). While the HDL, CVD risk ratio and DBP does not show any significant difference with (P>0.05). The genotype frequency for AA, AG and GG of MT1A polymorphisms was 72.7%, 22.7% and 4.7% in cases and 15%, 55% and 30% in control respectively. As for MT2A, genotype frequency of GG, GC and CC was 42.7%, 27.3% and 30% in case and 5%, 40% and 55% for control respectively. Both polymorphisms show significant difference between two investigated groups with (P=0.000). The Post hoc test was conducted and shows a significant difference between the genotypes within each polymorphism (P=0. 000). The MT1A and MT2A polymorphisms were believed to be the reliable molecular markers to distinguish the T2DM subjects from healthy individuals in Malay populations.

Keywords: Type 2 Diabetes Mellitus (T2DM), Metallothionein (MT), MT1A (rs11076161), MT2A (rs10636), Malay, Genetic Polymorphism.

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Authors: Abdurahman H. N., M. Nuraini

Abstract:

Experimental data are presented to show the influence of different types of chemical demulsifier on the stability and demulsification of emulsions. Three groups of demulsifier with different functional groups were used in this work namely amines, alcohol and polyhydric alcohol. The results obtained in this study have exposed the capability of chemical breaking agents in destabilization of water in crude oil emulsions. From the present study, found that molecular weight of the demulsifier were influent the capability of the emulsion to separate.

Keywords: Demulsification, emulsions, stability, breakingagent, destabilization.

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Authors: Flora Elvistia Firdaus

Abstract:

The epoxidation of soybean oil at temperature of 600C was provided the best result in terms of attaching the –OH functionality. Temperatures below and above 600C it is likely the attaching reaction did not proceed sufficiently fast. The considerable yield below 40%, implies the oil is not completely converted, it is not possible by conventional methods, because the epoxide decomposes at the temperature required. The objective of this work was the development of catalyst toward the conversion of epoxide and polyol with reaction temperature at 50,60, and 700C. The effect of different type of catalyst were studied, the effect of alcohols with different molecular configuration was determined which leads to selective addition of alcohols to the epoxide oils.

Keywords: optimization, epoxide, soybean, catalyst

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Authors: Sie-Tiong Ha, Teck-Leong Lee, Yip-Foo Win, Siew-Ling Lee, Guan-Yeow Yeap

Abstract:

A homologous series of aromatic esters, 4-nalkanoyloxybenzylidene- 4--bromoanilines, nABBA, consisting of two 1,4-disubstituted phenyl cores and a Schiff base central linkage was synthesized. All the members can be differed by the number of carbon atoms at terminal alkanoyloxy chain (CnH2n-1COO-, n = 2, 6, 18). The molecular structure of nABBA was confirmed with infrared spectroscopy, nuclear magnetic resonance (NMR) spectroscopy and electron-ionization mass (EI-MS) spectrometry. Mesomorphic properties were studied using differential scanning calorimetry and polarizing optical microscopy.

Keywords: Liquid Crystals, Schiff base, Smectic, Mesomorphic

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Authors: Farshad Rahimpour, Ali Reza Baharvand

Abstract:

The phase diagrams and compositions of coexisting phases have been determined for aqueous two-phase systems containing poly(propylene glycol) with average molecular weight of 425 and sodium citrate at various pH of 3.93, 4.44, 4.6, 4.97, 5.1, 8.22. The effect of pH on the salting-out effect of poly (propylene glycol) by sodium citrate has been studied. It was found that, an increasing in pH caused the expansion of two-phase region. Increasing pH also increases the concentration of PPG in the PPGrich phase, while the salt-rich phase will be somewhat mole diluted.

Keywords: Aqueous two-phase system, Phase equilibrium, Biomolecules purification

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Authors: K. A. Mistry, I. B. Patel, A. H. Prajapati

Abstract:

In the present work, the alloy of Bismuth-lead is prepared on the basis of percentage of molecular weight 9:1, 5:5 and 1:9 ratios and grown by Zone- Refining Technique under a vacuum atmosphere. The EDAX of these samples are done and the results are reported. Micro hardness test has been used as an alternative test for measuring material’s tensile properties. The effect of temperature and load on the hardness of the grown alloy has been studied. Further the comparative studies of work hardening coefficients are reported.

Keywords: EDAX, hardening coefficient, Micro hardness, Bi-Pb alloy.

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Authors: Tomio Iwasaki, Yosuke Kawahito

Abstract:

The adhesion strength and wettability at the interfaces between a polyetheretherketone (PEEK) resin and titanium dioxide (TiO2) have become more important because direct joining of PEEK resin and titanium (Ti), whose surface has usually the oxide (TiO2), is needed not only in vehicles such as airplanes, automobiles, and space vehicles, but also in medical devices such as implants. To realize strong joint between the PEEK resin and TiO2, the dependence of the adhesion strength and wettability on crystal orientations of rutile TiO2 were investigated by using molecular simulations. Molecular dynamics simulations were conducted by combining quantum-mechanics equation of electrons with Newton’s equation of motion of nuclear coordinates (atomic coordinates). By putting a PEEK-resin sphere on a rutile TiO2 surface and by heating the system to 650 K, the contact angles at the interfaces were calculated to evaluate the wettability. After the system is cooled to 300 K from 650 K, to evaluate the adhesin strength, the adhesive fracture energy is calculated as the difference between the energy of the PEEK-TiO2 attached state and that of the PEEK-TiO2 detached state. The results of the contact angles showed that PEEK resin on the TiO2(100) and that on the TiO2(001) surface has low wettability with large contact angles. On the other hand, PEEK resin on the TiO2(110) surface has high wettability with a small contact angle. The results of the adhesive fracture energies showed that the adhesion at the PEEK-resin/TiO2(100) and PEEK-resin/TiO2(001) interfaces are weak. On the other hand, the adhesion at the PEEK-resin/TiO2(110) interface is strong. To clarify the reason that the higher wettability and stronger adhesion are obtained at the PEEK/TiO2(110) interface than at the at the PEEK/TiO2(100) and PEEK/TiO2(001) interfaces, atomic configurations at the interfaces were visualized. The atomic configuration at the PEEK/TiO2(110) interface showed that the lattice-matched coherent interface is realized, and the atomic density is high. On the other hand, the atomic configuration at the PEEK/TiO2(001) interface showed the lattice-unmatched incoherent interface. The atomic configuration at the PEEK/TiO2(100) interface showed that the atomic density is very low although the lattice-matched interface is realized. Therefore, the lattice matching and the high atomic density at the PEEK/TiO2(001) interface are considered to be dominant factors in the high wettability and strong adhesion.

Keywords: Adhesion, direct joining, PEEK, TiO2, wettability.

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Authors: Yuhei Kunihiro, Sorin V. Sabau, Kazuhiro Shibuya

Abstract:

We study the molecular evolution of insulin from metric geometry point of view. In mathematics, and in particular in geometry, distances and metrics between objects are of fundamental importance. Using a weaker notion than the classical distance, namely the weighted quasi-metrics, one can study the geometry of biological sequences (DNA, mRNA, or proteins) space. We analyze from geometrical point of view a family of 60 insulin homologous sequences ranging on a large variety of living organisms from human to the nematode C. elegans. We show that the distances between sequences provide important information about the evolution and function of insulin.

Keywords: Metric geometry, evolution, insulin.

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Authors: S. Yaglikci, B. Salgara, F. Soysal, B. Cicek

Abstract:

Chemical vapor deposition method was used to produce carbon nanotubes on an iron based catalyst from acetylene. Gas-phase samples collected from the different positions of the tubular reactor were analyzed by GC/MS. A variety of species ranging from hydrogen to naphthalene were observed and changes in their concentrations were plotted against the reactor position. Briefly benzene, toluene, styrene, indene and naphthalene were the main higher molecular weight species and vinylacetylene and diacetylene were the important intermediates. Nanotube characterization was performed by scanning electron microscopy and transmission electron microscopy.

Keywords: Carbon nanotubes, chemical vapor deposition, GC/MS, species profile

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Authors: Antonio Di Leva, Roberto Berchi, Gianpiero Pescarmona, Michele Sonnessa

Abstract:

The aim of a biological model is to understand the integrated structure and behavior of complex biological systems as a function of the underlying molecular networks to achieve simulation and forecast of their operation. Although several approaches have been introduced to take into account structural and environment related features, relatively little attention has been given to represent the behavior of biological systems. The Abstract Biological Process (ABP) model illustrated in this paper is an object-oriented model based on UML (the standard object-oriented language). Its main objective is to bring into focus the functional aspects of the biological system under analysis.

Keywords: Biological processes, system dynamics, systemmodeling, UML.

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Authors: Mohamed H. Elhsnawi, Mesbah M. Salem, Saleh B. Mohamed

Abstract:

Numerical simulation performed to investigate the behavior of the high pressure hydrogen jetting of air. High pressure hydrogen (30–40 MPa) was injected to air at atmospheric pressure through 2mm orifice. Numerical simulations were performed with Kiva3V code with 2D axisymmetric geometry. Numerical simulations showed that auto ignition of high pressure hydrogen to air are possible due to molecular diffusion. Auto ignition was predicted at hydrogen-air contact surface due to mass and energy exchange between high temperature hydrogen and air heated by shock wave.

Keywords: Spontaneous Ignition, Diffusion Ignition, Hydrogen ignition, Hydrogen Jet.

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Authors: Shaiemaa, A. Momen, Dalia, A.M. Salem, Emad, M.S. Barakat, Mohamed, S. Salama

Abstract:

The present study has been conducted to characterize the prophenoloxidase (PPO) system of the desert locust, Schistocerca gregaria following injection of Bacillus thuringiensis kurstaki (Bt). The bulk of PPO system was associated with haemocytes and a little amount was found in plasma. This system was activated by different activators such as laminarin, lipopolysaccharide (LPS) and trypsin suggesting that the stimulatory mechanism may involve an enzyme cascade of one or more associated molecules. These activators did not activate all the molecules of the cascade. Presence of phenoloxidase activity (PO) coincides with the appearance of protein band with molecular weight (MW) 70.154 KD (Kilo Dalton).

Keywords: Schistocerca gregaria, haemolymph, proteins, prophenoloxidase system, phenoloxidase

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Authors: Tomasz M. Jankowski

Abstract:

The basis of this paper is the assumption, that graviton is a measurable entity of molecular gravitational acceleration and this is not a hypothetical entity. The adoption of this assumption as an axiom is tantamount to fully opening the previously locked door to the boundary theory between laminar and turbulent flows. It leads to the theorem, that the division of flows of Newtonian (viscous) fluids into laminar and turbulent is true only, if the fluid is influenced by a powerful, external force field. The mathematical interpretation of this theorem, presented in this paper shows, that the boundary between laminar and turbulent flow can be determined theoretically. This is a novelty, because thus far the said boundary was determined empirically only and the reasons for its existence were unknown.

Keywords: Freed gravitons, free gravitons.

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Authors: V. Barbakadze, L. Gogilashvili, L. Amiranashvili, M. Merlani, K. Mulkijanyan

Abstract:

The high-molecular water-soluble preparations from several species of two genera (Symphytum and Anchusa) of Boraginaceae family Symphytum asperum, S. caucasicum, S.officinale and Anchusa italica were isolated. According to IR, 13C and 1H NMR, APT, 1D NOE, 2D heteronuclear 1H/13C HSQC and 2D DOSY experiments, the main chemical constituent of these preparations was found to be caffeic acid-derived polyether, namely poly[3-(3,4-dihydroxyphenyl)glyceric acid] (PDPGA) or poly[oxy-1- carboxy-2-(3,4-dihydroxyphenyl)ethylene]. Most carboxylic groups of this caffeic acid-derived polymer of A. italica are methylated.

Keywords: Anchusa, poly[3-(3, 4-dihydroxyphenyl)glyceric acid], poly[oxy-1-carboxy-2-(3, 4-dihydroxyphenyl)ethylene], Symphytum.

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Authors: Atamas N. A., Atamas A. A.

Abstract:

Energetic and structural results for ethanol-water mixtures as a function of the mole fraction were calculated using Monte Carlo methodology. Energy partitioning results obtained for equimolar water-ethanol mixture and ether organic liquids are compared. It has been shown that at xet=0.22 the RDFs for waterethanol and ethanol-ethanol interactions indicated strong hydrophobic interactions between ethanol molecules and the local structure of solution is less structured at this concentration as at ether ones. Results obtained for ethanol-water mixture as a function of concentration are in good agreement with the experimental data.

Keywords: Ethanol, molecular liquids, Monte Carlo, water, thermodynamics.

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Authors: Kazutoshi Shishido, Sanehiro Muromachi, Ryo Ohmura

Abstract:

This paper reports the three-phase (gas + liquid + hydrate) equilibrium pressure versus temperature data for a (O3 + O2 + CO2 + H2O) system for developing the hydrate-based technology to preserve ozone, a chemically unstable substance, for various industrial, medical and consumer uses. These data cover the temperature range from 272 K to 277 K, corresponding to pressures from 1.6 MPa to 3.1 MPa, for each of the three different (O3 + O2)-to-CO2 or O2-to-CO2 molar ratios in the gas phase, which are approximately 4 : 6, 5 : 5, respectively. The mole fraction of ozone in the gas phase was ~0.03 , which are the densest ozone fraction to artificially form O3 containing hydrate ever reported in the literature. Based on these data, the formation of hydrate containing high-concentration ozone, as high as 1 mass %, will be expected.

Keywords: Clathrate hydrate, Ozone, Molecule storage, Sterilization.

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Authors: J. Baskar Babujee, J. Senbagamalar,

Abstract:

The topological distance between a pair of vertices i and j, which is denoted by d(vi, vj), is the number of edges of the shortest path joining i and j. The Wiener index W(G) is the sum of distances between all pairs of vertices of a graph G. W(G) = i

Keywords: Graph, Degree, Distance, Pendent vertex, Wiener index, Tree.

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Authors: I. Restrepo, S. Solorzano

Abstract:

This work was focused in to study the compatibility, dispersion and exfoliation of modified nanoclays in biodegradable polymers and evaluate its effect on the physical, mechanical and thermal properties on the biodegradable matrix used. The formulations have been developed with polylactic acid (PLA) and organically modified montmorillonite-type commercial nanoclays (Cloisite 15, Cloisite 20, and Cloisite 30B) in the presence of a plasticizer agent, specifically Polyethylene Glycol of low molecular weight. Different compositions were evaluated, in order to identify the influence of each nanoclayin the polymeric matrix. The mixtures were characterized by thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), X-ray diffraction (DRX), transmission electron microscopy (TEM) and Tensile Test. These tests have allowed understanding the behavior of each of the mixtures developed.

Keywords: Biopolymers, Nanoclays, polylacticacid (PLA), polymer blends.

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Authors: Tian Hai, Yang Shengsheng, Jr., Wang Yi

Abstract:

Based on an analysis of the mechanism of degradation of optical characteristics of the ZnO-pigmented white paint by electron irradiation, a model of single molecular color centers is built. An equation that explains the relationship between the changes of variation of the ZnO-pigmented white paint-s spectrum absorptance and electron fluence is derived. The uncertain parameters in the equation can be calculated using the curve fitting by experimental data. The result indicates that the model can be applied to predict the degradation of optical characteristics of ZnO-pigmented white paint by electron radiation.

Keywords: ZnO-pigmented white pain, effects of electron radiation, optical characteristics degradation, prediction model.

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Authors: Mahmoud Z. Iskandarani, Nidal F. Shilbayeh

Abstract:

The voltage/current characteristics and the effect of NO2 gas on the electrical conductivity of a PbPc gas sensor array is investigated. The gas sensor is manufactured using vacuum deposition of gold electrodes on sapphire substrate with the leadphathalocyanine vacuum sublimed on the top of the gold electrodes. Two versions of the PbPc gas sensor array are investigated. The tested types differ in the gap sizes between the deposited gold electrodes. The sensors are tested at different temperatures to account for conductivity changes as the molecular adsorption/desorption rate is affected by heat. The obtained results found to be encouraging as the sensors shoed stability and sensitivity towards low concentration of applied NO2 gas.

Keywords: Intelligent System, PbPc, Gas Sensor, Hardware, Software, Neural.

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Authors: U. Kairov, T. Karpenyuk, E. Ramanculov, A. Zinovyev

Abstract:

The most common result of analysis of highthroughput data in molecular biology represents a global list of genes, ranked accordingly to a certain score. The score can be a measure of differential expression. Recent work proposed a new method for selecting a number of genes in a ranked gene list from microarray gene expression data such that this set forms the Optimally Functionally Enriched Network (OFTEN), formed by known physical interactions between genes or their products. Here we present calculation results of relative connectivity of genes from META-OFTEN network and tentative biological interpretation of the most reproducible signal. The relative connectivity and inbetweenness values of genes from META-OFTEN network were estimated.

Keywords: Microarray, META-OFTEN, gene network.

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Authors: Jun Yop An, Kyoung Ryoung Park, Jung-Gyu Lee, Hyung-Seop Youn, Jung-Yeon Kang, Gil Bu Kang, Soo Hyun Eom

Abstract:

MinC plays an important role in bacterial cell division system by inhibiting FtsZ assembly. However, the molecular mechanism of the action is poorly understood. E. coli MinC Nterminus domain was purified and crystallized using 1.4 M sodium citrate pH 6.5 as a precipitant. X-ray diffraction data was collected and processed to 2.3 Å from a native crystal. The crystal belonged to space group P212121, with the unit cell parameters a = 52.7, b = 54.0, c = 64.7 Å. Assuming the presence of two molecules in the asymmetric unit, the Matthews coefficient value is 1.94 Å3 Da-1, which corresponds to a solvent content of 36.5%. The overall structure of MinCN is observed as a dimer form through anti-parallel ß-strand interaction.

Keywords: MinC, Cell division, Crystallization.

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Authors: Pattrarat Teamkao, Paitip Thiravetyan

Abstract:

The aim of this work was to investigate the potential of soil microorganisms and the burhead plant, as well as the combination of soil microorganisms and plants to remediate monoethylene glycol (MEG), diethylene glycol (DEG), and triethylene glycol (TEG) in synthetic wastewater. The result showed that a system containing both burhead plant and soil microorganisms had the highest efficiency in EGs removal. Around 100% of MEG and DEG and 85% of TEG were removed within 15 days of the experiments. However, the burhead plant had higher removal efficiency than soil microorganisms for MEG and DEG but the same for TEG in the study systems. The removal rate of EGs in the study system related to the molecular weight of the compounds and MEG, the smallest glycol, was removed faster than DEG and TEG by both the burhead plant and soil microorganisms in the study system.

Keywords: Ethylene glycol, burhead plant, soil microorganisms, phytoremediation

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Authors: M. Azizur Rahman, Tamotsu Oomori

Abstract:

Calcite aCalcite and aragonite are the two common polymorphs of CaCO3 observed as biominerals. It is universal that the sea water contents a high Mg2+ (50mM) relative to Ca2+ (10mM). In vivo crystallization, Mg2+ inhibits calcite formation. For this reason, stony corals skeleton may be formed only aragonite crystals in the biocalcification. It is special in case of soft corals of which formed only calcite crystal; however, this interesting phenomenon, still uncharacterized in the marine environment, has been explored in this study using newly purified cell-free proteins isolated from the endoskeletal sclerites of soft coral. By recording the decline of pH in vitro, the control of CaCO3 nucleation and crystal growth by the cellfree proteins was revealed. Using Atomic Force Microscope, here we find that these endoskeletal cell-free proteins significantly design the morphological shape in the molecular-scale kinetics of crystal formation and those proteins act as surfactants to promote ion attachment at calcite steps.nd aragonite are the two common polymorphs of CaCO3 observed as biominerals. It is universal that the sea water contents a high Mg2+ (50mM) relative to Ca2+ (10mM). In vivo crystallization, Mg2+ inhibits calcite formation. For this reason, stony corals skeleton may be formed only aragonite crystals in the biocalcification. It is special in case of soft corals of which formed only calcite crystal; however, this interesting phenomenon, still uncharacterized in the marine environment, has been explored in this study using newly purified cell-free proteins isolated from the endoskeletal sclerites of soft coral. By recording the decline of pH in vitro, the control of CaCO3 nucleation and crystal growth by the cell-free proteins was revealed. Using Atomic Force Microscope, here we find that these endoskeletal cell-free proteins significantly design the morphological shape in the molecular-scale kinetics of crystal formation and those proteins act as surfactants to promote ion attachment at calcite steps. KeywordsBiomineralization, Calcite, Cell-free protein, Soft coral

Keywords: Biomineralization, Calcite, Cell-free protein, Soft coral

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Authors: Agnieszka Danek, Rafał Pokrzywa

Abstract:

Approximate tandem repeats in a genomic sequence are two or more contiguous, similar copies of a pattern of nucleotides. They are used in DNA mapping, studying molecular evolution mechanisms, forensic analysis and research in diagnosis of inherited diseases. All their functions are still investigated and not well defined, but increasing biological databases together with tools for identification of these repeats may lead to discovery of their specific role or correlation with particular features. This paper presents a new approach for finding approximate tandem repeats in a given sequence, where the similarity between consecutive repeats is measured using the Hamming distance. It is an enhancement of a method for finding exact tandem repeats in DNA sequences based on the Burrows- Wheeler transform.

Keywords: approximate tandem repeats, Burrows-Wheeler transform, Hamming distance, suffix array

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Authors: L. Dzierzbicka-Głowacka, M. Janecki

Abstract:

Dynamic of phytoplankton blooms in the Baltic Sea has been analyzed applying the numerical ecosystem model 3D CEMBS. The model consists of the hydrodynamic model (POP, version 2.1) and the ice model (CICE, version 4.0), which are imposed by the atmospheric data model (DATM7). The 3D model has an ecosystem module, activated in 2012 in the operational mode. The ecosystem model consists of 11 main variables: biomass of small-size phytoplankton and large-size phytoplankton and cyanobacteria, zooplankton biomass, dissolved and molecular detritus, dissolved oxygen concentration, as well as concentrations of nutrients, including: nitrates, ammonia, phosphates and silicates. The 3D-CEMBS model is an effective tool for solving problems related to phytoplankton blooms dynamic in the Baltic Sea

Keywords: Ecosystem model, phytoplankton, Baltic Sea

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Authors: J. Davoodi , J. Moradi

Abstract:

The aim of this research was to calculate the mechanical properties of Pd3Rh and PdRh3 ordered alloys. The molecular dynamics (MD) simulation technique was used to obtain temperature dependence of the energy, the Yong modulus, the shear modulus, the bulk modulus, Poisson-s ratio and the elastic stiffness constants at the isobaric-isothermal (NPT) ensemble in the range of 100-325 K. The interatomic potential energy and force on atoms were calculated by Quantum Sutton-Chen (Q-SC) many body potential. Our MD simulation results show the effect of temperature on the cohesive energy and mechanical properties of Pd3Rh as well as PdRh3 alloys. Our computed results show good agreement with the experimental results where they have been available.

Keywords: Pd-Rh alloy; Mechanical properties; Moleculardynamics simulation

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Authors: Wen Po Cheng, Chia Yun Chung, Ruey Fang Yu, Chao Feng Chen

Abstract:

The main objective of this research was to study the differences of aluminum hydrolytic products between two PACl preparation methods. These two methods were the acidification process of freshly formed amorphous Al(OH)₃ and the conventional alkalization process of aluminum chloride solution. According to Ferron test and ²⁷Al NMR analysis of those two PACl preparation procedures, the reaction rate constant (k) values and Al₁₃ percentage of acid addition process at high basicity value were both lower than those values of the alkaline addition process. The results showed that the molecular structure and size distribution of the aluminum species in both preparing methods were suspected to be significantly different at high basicity value.

Keywords: Polyaluminum chloride, Al13, amorphous aluminum hydroxide, Ferron test.

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Authors: I. F. Fiţigău, F. Peter, C. G. Boeriu

Abstract:

Five lignin samples were fractionated with Acetone/Water mixtures and the obtained fractions were subjected to extensive structural characterization, including Fourier Transform Infrared (FT-IR), Gel permeation Chromatography (GPC) and Phosphorus-31 NMR spectroscopy (31P-NMR). The results showed that for all studied lignins the solubility increases with the increment of the acetone concentration. Wheat straw lignin has the highest solubility in 90/10 (v/v) Acetone/Water mixture, 400 mg lignin being dissolved in 1 mL mixture. The weight average molecular weight of the obtained fractions increased with the increment of acetone concentration and thus with solubility. 31P-NMR analysis based on lignin modification by reactive phospholane into phosphitylated compounds was used to differentiate and quantify the different types of OH groups (aromatic, aliphatic, and carboxylic) found in the fractions obtained with 70/30 (v/v) Acetone/Water mixture.

Keywords: Lignin, fractionation, FT-IR, GPC, 31P-NMR.

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