Search results for: enhanced ideal gas molecular movement (EIGMM)

Authors: Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Lidija Jevrić, Evgenija Djurendić, Jovana Ajduković

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In the present study, the molecular modeling of a series of 24 17-picolyl and 17-picolinylidene androstane derivatives whit significant anticancer activity was carried out. Modelling of studied compounds was performed by CS ChemBioDraw Ultra v12.0 program for drawing 2D molecular structures and CS ChemBio3D Ultra v12.0 for 3D molecular modelling. The obtained 3D structures were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. Full geometry optimization was done by the Austin Model 1 (AM1) until the root mean square (RMS) gradient reached a value smaller than 0.0001 kcal/Åmol using Molecular Orbital Package (MOPAC) program. The obtained physicochemical, lipophilicity and topological descriptors were used for analysis of molecular similarities and dissimilarities applying suitable chemometric methods (principal component analysis and cluster analysis). These results are the part of the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina and CMST COST Action CM1306.

Keywords: androstane derivatives, anticancer activity, chemometrics, molecular descriptors

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Authors: Angel Pérez Sánchez

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Magnet attraction or repulsion is not a product of a strange force from afar but comes from anchored lines of force inside the magnet as if it were reinforced concrete since you can move a small block by taking the steel rods that protrude from its interior. This approach serves as a basis for studying the behavior of diamagnetic materials. The significance of this study is to unify all diamagnetic phenomena: Movement of grapes, cooper approaching a magnet, Magnet levitation, etc., with a single explanation for all these phenomena. The method followed has consisted of observation of hundreds of diamagnetism experiments (in copper, aluminum, grapes, tomatoes, and bismuth), including the creation of own and new experiments and application of logical deduction product of these observations. Approaching a magnet to a hanging grape, Diamagnetism seems to consist not only of a slight repulsion but also of a slight attraction at a small distance. Replacing the grapes with a copper sphere, it behaves like the grape, pushing and pulling a nearby magnet. Diamagnetism could be redefined in the following way: There are materials that don't magnetize their internal structure when approaching a magnet, as ferromagnetic materials do. But they do allow magnetic lines of force to run through its interior, enhancing them without creating their own lines of force. Magnet levitates on superconducting ceramics because magnet gives lines near poles a force superior to what a superconductor can enhance these lines. Little further from the magnet, enhancing of lines by the superconductor is greater than the strength provided by the magnet due to the distance from the magnet's pole. It is this point that defines the magnet's levitation band. The anchoring effect of lines is what ultimately keeps the magnet and superconductor at a certain distance. The magnet seeks to levitate the area in which magnetic lines are stronger near de magnet's poles. Pouring ferrofluid into a magnet, lines of force are observed coming out of the poles. On other occasions, diamagnetic materials simply enhance the lines they receive without moving their position since their own weight is greater than the strength of the enhanced lines. (This is the case with grapes and copper). Magnet and diamagnetic materials look for a place where the lines of force are most enhanced, and this is at a small distance. Once the ideal distance is established, they tend to keep it by pushing or pulling on each other. At a certain distance from the magnet: the power exerted by diamagnetic materials is greater than the force of lines in the vicinity of the magnet's poles. All Diamagnetism phenomena: copper, aluminum, grapes, tomatoes, bismuth levitation, and magnet levitation on superconducting ceramics can now be explained with the support of magnetic lines of force.

Keywords: diamagnetism, magnetic levitation, magnetic lines of force, enhancing magnetic lines

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Authors: Metin Özkan

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In the last decade, Turkish higher education has been expanded dramatically. With this expansion, Turkey has come a long way in establishing an efficient system of higher education which is moving into a ‘mass’ system with institutions spanning the whole country. This expansion as a quantitative target leads to questioning the quality of higher education services. Especially, the qualities of higher education services depend on mainly quality of educators. Qualities of educators are most important in Turkish higher education system due to rapid rise in the number of universities and students. Therefore, it is seen important that reveals the portrait of ideal university teacher from the point of view student enrolled in Turkish higher education system. The purpose of this current study is to determine the portrait of ideal university teacher according to the views of Turkish Students. This research is carried out with descriptive scanning method and combined and mixed of qualitative and quantitative methodologies. Research data of qualitative section were collected at Gaziantep University with the participation of 45 students enrolled in 15 different faculties. Quantitative section was performed on 217 students. The data were obtained through semi-structured interview and “Ideal University Teacher Assessment” form developed by the researcher. The interview form consists of basically two parts. The first part of the interview was about personal information, the second part included questions about the characteristic of ideal university teacher. The questions which constitute the second part of the interview are; "what is a good university teacher like?” and “What human qualities and professional skills should a university teacher have? ". Assessment form which was created from the qualitative data obtained from interviews was used to attain scaling values for pairwise comparison and ranking judgment. According to study results, it has been found that ideal university teacher characteristics include the features like patient, tolerant, comprehensive and tolerant. Ideal university teacher, besides, implement the teaching methods like encouraging the students’ critical thinking, accepting the students’ recommendations on how to conduct the lesson and making use of the new technologies etc. Motivating and respecting the students, adopting a participative style, adopting a sincere way of manner also constitute the ideal university features relationships with students.

Keywords: faculty, higher education, ideal university teacher, teacher behavior

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Authors: Ghandehari-Motlagh, Mohammad

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Purpose: To evaluate of the effect of an ideal fit of RGPs on HOA and keratoconus indices. Methods: In this cohort study, 65 keratoconus eyes with more than 3 lines(Snellen)improvement between BSCVA and BCVA(RGP) were imaged with Pentacam HR and their topometric and Zernike analysis findings without RGP were recorded. After 6 months or later of RGP fitting (Rose-K,Boston XO2), imaging with pentacam was repeated and the above information were recorded. Results: 65 different grades of keratoconus eyes with mean age of 27.32 yrs/old(SD +_5.51)enrolled including M 28(43.1%) and F 37(56.9%). 44(67.7%) with family Hx of Kc and 21(31.25%)without any Kc in their families. 54 (83.1%) with and 11 (16.9%) without any ocular allergy Hx. Maximum percent of age of onset of kc was 15 ys/old(29.2%).This study showed there are meaningful correlations between with and without RGP Pentacam indices and HOA in each grade of Kc.92.3% of patients had foreign body sensation but 96.9% had 11-20 hours/day RGP wear that confirms on psychologic effect of an ideal fit on patient’s motivation. Conclusion: With the three points touch principle of RGP fitting in Kc corneas, the patients will have a decrease in HOA and so delayed need for PK or LK.

Keywords: keratoconus, rigid gas permeable lens, aberration, fitting

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Authors: D. Maneetham

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The developed exoskeleton device has to control joints between shoulder and arm. Exoskeleton device can help patients with hemiplegia upper so that the patient can help themselves in their daily life. Exoskeleton device includes a robot arm wear that looks like the movement is similar to the normal arm. Exoskeleton arm is powered by the motor through the cable with a control system that developed to control the movement of the joint of a robot arm. The arm will include the shoulder, the elbow, and the wrist. The control system is used Arduino Mega 2560 controller and the operation of the DC motor through the relay module. The control system can be divided into two modes such as the manual control with the joystick mode and automatically control with the movement of the head by Gyro sensor. The controller is also designed to move between the shoulder and the arm movement from their original location. Results have shown that the controller gave the best performance and all movements can be controlled.

Keywords: exoskeleton arm, hemiplegia upper, shoulder and arm, stroke

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Authors: Aleksander V. Zakharov, Marat R. Bogdanov, Ramil F. Malikov, Irina N. Dumchikova

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Classification of persecution movement laws is proposed. Modes of persecution in number of specific cases were researched. Modes of movement control using GLONASS/GPS are discussed.

Keywords: UAV Management, mathematical algorithms of targeting and persecution, GLONASS, GPS

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Authors: Abu Bakar Siddik

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The July Movement in Bangladesh marked a pivotal moment in the nation’s struggle for democratic freedom and the right to free speech. This movement, driven by citizens, intellectuals, and activists, opposed authoritarian governance and the violation of civil liberties. By encouraging support for democratic reforms, it significantly changed the political landscape and highlighted the importance of grassroots activism for human rights. This essay examines the sociopolitical dynamics of the July Movement and its roots in popular resistance to authoritarian rule. It explores the movement's beginnings, emphasizing how citizens, scholars, and activists united to challenge the regime that restricted freedom of speech. In order to show how the movement gathered support for democratic reforms and ultimately helped bring about the overthrow of the regime, the article examines significant demonstrations, speeches, and government acts. This book offers a thorough examination of how the July Movement changed Bangladesh's political landscape by acting as a revolution for free speech and a trigger for the overthrow of autocratic authority, using historical documents, media coverage, and firsthand recollections. This study provides insightful information about how grassroots activism advances human rights.

Keywords: July movement, Bangladesh, free speech, democracy, authoritarianism, civil liberties, political change, human rights, social movements, protests, political landscape, regime change, activism, socio-political dynamics

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Authors: K. Veluraja

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Glycan of glycolipids and glycoproteins is playing a significant role in living systems particularly in molecular recognition processes. Molecular recognition processes are attributed to their occurrence on the surface of the cell, sequential arrangement and type of sugar molecules present in the oligosaccharide structure and glyosidic linkage diversity (glycoinformatics) and conformational diversity (glycoconformatics). Molecular Dynamics Simulation study is a theoretical-cum-computational tool successfully utilized to establish glycoconformatics of glycan. The study on various oligosaccharides of glycan clearly indicates that oligosaccharides do exist in multiple conformational states and these conformational states arise due to the flexibility associated with a glycosidic torsional angle (φ,ψ) . As an example: a single disaccharide structure NeuNacα(2-3) Gal exists in three different conformational states due to the differences in the preferential value of glycosidic torsional angles (φ,ψ). Hence establishing three dimensional structural and conformational models for glycan (cartesian coordinates of every individual atoms of an oligosaccharide structure in a preferred conformation) is quite crucial to understand various molecular recognition processes such as glycan-toxin interaction and glycan-virus interaction. The gycoconformatics models obtained for various glycan through Molecular Dynamics Simulation stored in our 3DSDSCAR (3DSDSCAR.ORG) a public domain database and its utility value in understanding the molecular recognition processes and in drug design venture will be discussed.

Keywords: glycan, glycoconformatics, molecular dynamics simulation, oligosaccharide

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Authors: Amir Bahrami

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In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index or a descriptor index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure. In this paper some descriptor index (descriptor index) of single-walled carbon nanotubes, is determined.

Keywords: chemical graph theory, molecular topology, molecular descriptor, single-walled carbon nanotubes

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Authors: Chananart Meenanan

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The composition Isan Symphonic Variations for Chorus and Orchestra is a musical composition inspired by Isan Folk music tunes. The composer has created the well crafted melodic variations and cultural sound character of the piece based on the Klon Lum Tang Isan Keaw (Green Isan’s short poems). Meanwhile, the poetic lyric has been motivatedly recreated to bring the abundance of Northeastern Thailand region’s sentiment back to life. Moreover, the sound of xylophone (Ponglang), the instruments of the orchestra and the chorus were blended in order to present Isan folk music’s character via the Western musical idiom. The 3 movement of this composition is divided as following: In Movement I (Allegro), the introduction has been represented the uniqueness in Isan folk music’s liveliness by expressing it through the sound of chorus and orchestra. The composer also added the melodious sound flavor by utilizing the variety of the muting sound style on trumpets and horns. In Movement II (Moderato), the aspect of the heterophonic approach music has been implied to the main idea of the entire movement whereby its formatted transformation worked effectively through chorus and the orchestra. In Movement III (Allegretto) the harmonic chromaticism was modified and applied as the symbolic icon of the entire movement. The transparence of Isan cultural sound was perfectly designed to be the highlight of this spectacular episode.

Keywords: Isan, symphonic variations, chorus, orchestra

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Authors: Abdulhamit Donder, Erhan Ilhan Konukseven

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Grinding operation is performed in order to obtain desired surfaces precisely in machining process. The needed relative motion between the cutting tool and the workpiece is generally created either by the movement of the cutting tool or by the movement of the workpiece or by the movement of both of them as in our case. For all these cases, the coherence level between the movements and the interaction forces is a key influential parameter for efficient grinding. Therefore, in this work, spectral coherence analysis has been performed to investigate the coherence level between grinding interaction forces and the movement of the workpiece on our robotic-grinding experimental setup in METU Mechatronics Laboratory.

Keywords: coherence analysis, correlation, FFT, grinding, hanning window, machining, Piezo actuator, reverse arrangements test, spectral analysis

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Authors: Bryony Davies

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Many cell and tissue culture practices ignore the effects of gravity on cell biology, and little is known about how cell components may move in response to gravitational forces. Starfish oocytes provide an excellent model for interrogating the movement of cell components due to their unusually large size, ease of handling, and high transparency. Chromosomes from starfish oocytes can be visualised by microinjection of the histone-H2B-mCherry plasmid into the oocytes. The movement of the chromosomes can then be tracked by live-cell fluorescence microscopy. The results from experiments using these methods suggest that there is a replicable downward movement of centrally located chromosomes at a median velocity of 0.39 μm/min. Chromosomes nearer the nuclear boundary showed more restricted movement. Chromosome density and shape could also be altered by microinjection of restriction enzymes, primarily Alu1, before imaging. This was found to alter the speed of chromosome movement, with chromosomes from Alu1-injected nuclei showing a median downward velocity of 0.60 μm/min. Overall, these results suggest that there is a non-negligible movement of chromosomes in response to gravitational forces and that this movement can be altered by enzyme activity. Future directions based on these results could interrogate if this observed downward movement extends to other cell components and to other cell types. Additionally, it may be important to understand whether gravitational orientation and vertical positioning of cell components alter cell behaviour. The findings here may have implications for current cell culture practices, which do not replicate cell orientations or external forces experienced in vivo. It is possible that a failure to account for gravitational forces in 2D cell culture alters experimental results and the accuracy of conclusions drawn from them. Understanding possible behavioural changes in cells due to the effects of gravity would therefore be beneficial.

Keywords: starfish, oocytes, live-cell imaging, microinjection, chromosome dynamics

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Authors: Reut Lanyado, David Mendlovic

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Most biological methods for authentication require special equipment and, some of them are easy to fake. We proposed a method for authentication based on hand movement while typing a sentence with a regular camera. This technique uses the full video of the hand, which is harder to fake. In the first phase, we tracked the hand joints in each frame. Next, we represented a single frame for each individual using our Pose Agnostic Rotation and Movement (PARM) dimensional space. Then, we indicated a full video of hand movement in a fixed low dimensional space using this method: Fixed Dimension Video by Interpolation Statistics (FDVIS). Finally, we identified each individual in the FDVIS representation using unsupervised clustering and supervised methods. Accuracy exceeds 96% for 80 individuals by using supervised KNN.

Keywords: authentication, feature extraction, hand recognition, security, signal processing

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Authors: Asima Shah, F. A. Masoodi, Adil Gani, Bilal Ahmad Ashwar

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The present study was designed to evaluate the effect of γ-rays on the antioxidant and antiproliferative potential of β-glucan isolated from oats. The β-glucan was irradiated with 0, 2, 6, and 10 kGy by gamma ray. The samples were characterized by FT-IR, GPC, and quantitative estimation by Megazyme β-glucan assay kit. The average molecular weight of non-irradiated β-glucan was 199 kDa that decreased to 70 kDa at 10 kGy. Both FT-IR spectrum and chemical analysis revealed that the extracted β-glucan was pure having minor impurities. Antioxidant activity was evaluated by DPPH, lipid peroxidation, reducing power, metal chelating ability and oxidative DNA damage assays. Results revealed that the antioxidant activity of β-glucan increased with the increase in irradiation dose. Irradiated β-glucan also exhibited dose dependent cancer cell growth inhibition with irradiation doses. The study revealed that low molecular weight β-glucan with enhanced antioxidant and antiproliferative activities can be produced by a simple irradiation method.

Keywords: γ-irradiation, antioxidant activity, antiproliferative activity, β-glucan, oats

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Authors: Agata Matuszewska, Małgorzata Syczewska

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The movement of the upper limbs contributes significantly to balance control while walking in humans. However, the impact of different arm swing modes on gait stability is yet to be determined. This work intends to establish numerical parameters for assessing the arm swing. Nineteen people, comprising fifteen young, healthy individuals, two middle-aged individuals, and two individuals with dysfunctions, were analyzed using the movement analysis system. Proposed parameters such as ASᵢₐ (reflecting the arm swing amplitude) and Pearson’s correlation coefficient between the right and left upper limbs can be used to classify the type of movement task each participant performs. The results indicate that the ASᵢₐ parameter could potentially detect any abnormalities in upper limb functions, which may be due to musculoskeletal disorders or other malfunctions.

Keywords: arm swing, human balance, interlimb coordination, motion analysis system

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Authors: Yahya Maeni

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It is well established that amblyopic patients have a reduced reading performance and oculomotor deficits. Word length has a significant impact on reading performance and eye movement behaviour during reading. As there no previous attempts to assess whether amblyopic eyes would be affected by word length while reading. This study aims to assess the effect of word length on amblyopic eye movement behaviour during reading including fixation duration, number of fixation and gaze duration. 21 adults with amblyopia and 21 age-matched controls participated in the study (age ± SD) (23.80 ± 4.66) for amblyopes and (24.20 ± 3.58) for Controls. Eye movement was recorded during reading binocularly using Eyelink 1000. Study was designed as 2 x 2 (amblyopia vs. control) x 2 lengths (4 letters, and 8 letters). Compared to controls, the amblyopic participants report significant longer duration of fixation, higher number of fixation and longer gaze duration for short words with far higher significant difference for long words. It could be concluded that eye movement in amblyopia during reading might be accounted for by the length of a word within a text and this could possible explanation of reduced reading performance among amblyopes. By understanding the effect of word length on amblyopia will shed light on reading deficits in amblyopia and help to determine the reading needs of amplyopes in educational and clinical settings.

Keywords: amblyopia, eye movement, reading, fixation

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Authors: Maria Joan Grafil, Hannah Wendam, Christine Joyce Yu

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The use of social networking sites had been a big part of life of most people. One of the most popular among these is Facebook. Users range from young adults to late adults. While it is more popular among emerging and young adults, this social networking site gives people opportunities to express the self. Via Facebook, people have the opportunity to think about what they prefer to show others. This study identified which among the multiple facets of the self (real self, false self or ideal self) is dominantly presented by young adults and middle adults in using the social networking site Facebook. South Metro Manila was the locale of this study where 100 young adult participants (aged 18-25) were students from nearby universities and the 100 middle adult participants (aged 35-45) were working residents within the area. Participants were comprised of 53% females and 47% males. The data was gathered using a self-report questionnaire to determine which online self-presentation (real self-presentation, false self-presentation, or ideal self-presentation) of the participants has greater extent when engaging in the social networking site Facebook. Using means comparison, results showed that both young adults and middle adults engaged primarily in real self-presentation.

Keywords: false self, ideal self, middle adult, real self, self presentation, young adult

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Authors: D. S. Naumann, B. J. Evans, O. Hassan

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This paper outlines the development of an automated aerodynamic optimisation algorithm using a novel method of parameterising a computational mesh by employing user–defined control nodes. The shape boundary movement is coupled to the movement of the novel concept of the control nodes via a quasi-1D-linear deformation. Additionally, a second order smoothing step has been integrated to act on the boundary during the mesh movement based on the change in its second derivative. This allows for both linear and non-linear shape transformations dependent on the preference of the user. The domain mesh movement is then coupled to the shape boundary movement via a Delaunay graph mapping. A Modified Cuckoo Search (MCS) algorithm is used for optimisation within the prescribed design space defined by the allowed range of control node displacement. A finite volume compressible NavierStokes solver is used for aerodynamic modelling to predict aerodynamic design fitness. The resulting coupled algorithm is applied to a range of test cases in two dimensions including the design of a subsonic, transonic and supersonic intake and the optimisation approach is compared with more conventional optimisation strategies. Ultimately, the algorithm is tested on a three dimensional wing optimisation case.

Keywords: mesh movement, aerodynamic shape optimization, cuckoo search, shape parameterisation

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Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

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Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

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Authors: Sunatda Arayachukiat, Shogo Nobukawa, Masayuki Yamaguchi

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A new self-healing material was developed utilizing molecular entanglements for poly(vinyl butyral) (PVB) containing plasticizers. It was found that PVB shows autonomic self-healing behavior even below the glass transition temperature Tg because of marked molecular motion at surface. Moreover, the plasticizer addition enhances the chain mobility, leading to good healing behavior.

Keywords: Poly(vinyl butyral) (PVB), rheological properties, self-healing behaviour, molecular diffusion

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Authors: Roohallah Yousefi

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Introduction: Voxelotor, also known as GBT 440, binds to the alpha cleft in HbS tetramers and promotes the stability of the relaxed or oxygenated state of HbS. This process hinders the conformational change of the HbS tetramers into the deoxygenated state. Voxelotor prevents interactions between HbS tetramers in the deoxygenated state, ultimately inhibiting the polymerization of HbS tetramers and resulting in significant clinical improvements, particularly in raising hemoglobin levels in patients. In this study, we have explored the use of herbal compound models, such as rosmarinic acid and compounds with similar structures that exhibit high binding affinity to Voxelotor's hemoglobin binding site. Materials and methods: The molecular model of hemoglobin (PDB: 5E83) was initially obtained from the RCSB PDB database. In addition, we collected 453 ligand models with structural similarity to rosmarinic acid from the PubChem database. To prepare these models for molecular docking, we utilized the Molegro Virtual Docker tool. Subsequently, we used the SwissADME web tool to predict the physicochemical properties and pharmacokinetics of these compounds. Results: We investigated the affinity and binding site of 453 compounds similar to rosmarinic acid on the hemoglobin model (PDB: 5E83). Our focus was on the alpha cleft between two alpha chains of the hemoglobin model (PDB: 5E83). The results showed that most compounds had molecular weights above 500 daltons, and some exhibited acceptable hydrophobicity. Furthermore, their solubility in aqueous solutions was good. None of the compounds were able to cross the blood-brain barrier or have gastrointestinal absorption. However, they did have varying inhibitory effects on CYP2C9 cytochromes. The skin penetration rate was generally low. Conclusion: Through our study, we identified three compounds (CID: 162739375, CID: 141386569, and CID: 24015539) with promising potential for further research. These compounds demonstrated high binding affinity to the hemoglobin model, favorable dissolution and digestive absorption rates, as well as suitable hydrophobicity, making them ideal candidates for continued laboratory investigation.

Keywords: voxelotor, binding site, hemoglobin, rosmarinic acid

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Authors: Nicola Bentham

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Drawing on the concept of the Ideal Worker and Intersectionality as a Critical Social theory, this research examines to what extent minority ethnic female workers are excluded from the Ideal Worker concept in non-profits, specifically whilst these organizations undergo change to become more professionalized. Critical Discourse Analysis was used to analyse semi-structured interviews from 21 workers, including minority ethnic female, male and non-binary workers, who all represent a range of job roles across the non-profit sector (e.g., trustees, consultants, fundraisers, recruiters, Human Resource (HR), Equity, Diversity and Inclusion (EDI) professionals, etc.). Organizational literature, which provides the symbolic capital for the Ideal Worker concept within this sector and used by these workers within career development and recruitment practices, was further examined. Non-profits present an interesting context of tensions, given their historical ethos of philanthropic social change, whilst changing their present-day organisational practices to reflect the professionalized for-profit sector. This research aims to examine the technologies of inclusion that are used to validate the Ideal Worker concept and the tensions between the projected organisational rhetoric advocating for societal change and those internalized organizational practices that perpetuate workplace inequalities for minority ethnic females. In doing so, this research will provide an insight into the interplay between inclusion, performativity and underrepresentation; examining whether the latter can improve. This research contributes to the call for action regarding effective inclusion practices within non-profit organizations by advocating the use of a critical framework to be incorporated within organizational equity and inclusion strategies; thereby enabling effective sector-wide representation for minoritized workers.

Keywords: critical discourse analysis, professionalization, organizational change, ideal worker, non-profit, third sector, charity, intersectionality, inclusion, minority ethnic female

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Authors: Rajandeep Kaur, Rajeev Gupta

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Background: Chronic myeloid leukemia (CML) is the most common leukaemia in India. The annual incidence of chronic myeloid leukemia in India was originally reported to be 0.8 to 2.2 per 1,00,000 population. CML is a clonal disorder that is usually easily diagnosed because the leukemic cells of more than 95% of patients have a distinctive cytogenetic abnormality, the Philadelphia chromosome (Ph1). The approval of tyrosine kinase inhibitors (TKIs), which target BCR-ABL1 kinase activity, has significantly reduced the mortality rate associated with chronic myeloid leukemia (CML) and revolutionized treatment. Material and Methods: 80 diagnosed cases of CML were taken. Investigations were done. Bone marrow and molecular studies were also done and with EUTOS, patients were stratified into low and high-risk groups and then treatment with Imatinib was given to all patients and the molecular response was evaluated at 6 months and 12 months follow up with BCR-ABL by RT-PCR quantitative assay. Results: In the study population, out of 80 patients in the study population, 40 were females and 40 were males, with M: F is 1:1. Out of total 80 patients’ maximum patients (54) were in 31-60 years age group. Our study showed a most common symptom of presentation is abdominal discomfort followed by fever. Out of the total 80 patients, 25 (31.3%) patients had high EUTOS scores and 55 (68.8%) patients had low EUTOS scores. On 6 months follow up 36.3% of patients had Complete Molecular Response, 16.3% of patients had Major Molecular Response and 47.5% of patients had No Molecular Response but on 12 months follow up 71.3% of patients had Complete Molecular Response, 16.25% of patients had Major Molecular Response and 12.5% patients had No Molecular Response. Conclusion: In this study, we found a significant correlation between EUTOS score and Molecular response at 6 months and 12 months follow up after Imatinib therapy.

Keywords: chronic myeloid leukemia, European treatment and outcome study score, hematological response, molecular response, tyrosine kinase inhibitor

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Authors: Krisstalova Dana, Mazal Jan

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This article deals with geographical conditions in terrain and their effect on the movement of vehicles, their effect on speed and safety of movement of people and vehicles. Finding of the optimal routes outside the communication is studied in the army environment, but it occur in civilian as well, primarily in crisis situation, or by the provision of assistance when natural disasters such as floods, fires, storms etc., have happened. These movements require the optimization of routes when effects of geographical factors should be included. The most important factor is the surface of a terrain. It is based on several geographical factors as are slopes, soil conditions, micro-relief, a type of surface and meteorological conditions. Their mutual impact has been given by coefficient of deceleration. This coefficient can be used for the commander`s decision. New approaches and methods of terrain testing, mathematical computing, mathematical statistics or cartometric investigation are necessary parts of this evaluation.

Keywords: movement in a terrain, geographical factors, surface of a field, mathematical evaluation, optimization and searching paths

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Authors: Sanja O. Podunavac-Kuzmanović, Lidija R. Jevrić, Strahinja Z. Kovačević

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Benzimidazoles are a group of compounds with significant antibacterial, antifungal and anticancer activity. The studied compounds consist of the main benzimidazole structure with different combinations of substituens. This study is based on the two-dimensional and three-dimensional molecular modeling and calculation of molecular descriptors (physicochemical and lipophilicity descriptors) of structurally diverse benzimidazoles. Molecular modeling was carried out by using ChemBio3D Ultra version 14.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The obtained set of molecular descriptors was used in principal component analysis (PCA) of possible similarities and dissimilarities among the studied derivatives. After the molecular modeling, the quantitative structure-property relationship (QSPR) analysis was applied in order to get the mathematical models which can be used in prediction of pKb values of structurally similar benzimidazoles. The obtained models are based on statistically valid multiple linear regression (MLR) equations. The calculated cross-validation parameters indicate the high prediction ability of the established QSPR models. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, chemometrics, molecular modeling, molecular descriptors, QSPR

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Authors: Hyeon Sop Baek

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This paper will investigate the Korean concept of han and suggest that the feeling of han is essentially inseparable from the central project of the Korean neo-Confucian philosophical tradition. Han is a complex sentiment, but one may characterize it as an internally directed complex of sentiments of frustration, sadness, and anger. In particular, this paper aims to demonstrate that the Korean neo-Confucian project's ultimate objective was to build a pluralistic world – where different people can coexist together in harmony and participate in building the ideal world. Nevertheless, the confrontation between the neo-Confucian idea – that every person has the intrinsic potential to be moral – and the bleakness of reality that made their objective virtually impossible to achieve led to the formation and development of the feeling of han. The paper will first examine the concept of han and what it entails and then investigate the core elements of Korean neo-Confucianism, examining the works of Korean neo-Confucians, including Toegye, Yulgok, and Jeong Dojeon. Furthermore, the concept of plurality will be drawn from the political theory of Hannah Arendt. While the Arendtian and Korean neo-Confucian philosophies are ultimately different, this paper will contend that the two philosophies' broader aims share many resonating points. Specifically, within both philosophies, the human plurality – that all humans are equal but not the same – underlies the foundation of an ideal political realm. From there, an argument that the difficulty faced by the neo-Confucians in Korea in constructing a polity based on the ideal of respect and human moral capacity ultimately contributed to the emergence of the sentiment han will be presented. In conclusion, this paper will demonstrate that the ultimate objectives of Korean Confucianism lie in closing the gap between the ideal and reality in moral cultivation as well as its political project of building an ideal, pluralistic world, and han emerges from the realization of the difficulty of achieving that goal. Finally, this paper will contest that han needs not be perceived negatively, and han can be a driving force for political participation in the contemporary democratic, pluralistic society.

Keywords: Korea, Confucianism, neo-Confucianism, philosophy, han, Korean philosophy

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Authors: Igor B. Sivaev

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Design of molecular machines is an extraordinary growing and very important area of research that it was recognized by awarding Sauvage, Stoddart and Feringa the Nobel Prize in Chemistry in 2016 'for the design and synthesis of molecular machines'. Based on the type of motion being performed, molecular machines can be divided into two main types: molecular motors and molecular switches. Molecular switches are molecules or supramolecular complexes having bistability, i.e., the ability to exist in two or more stable forms, among which may be reversible transitions under external influence (heating, lighting, changing the medium acidity, the action of chemicals, exposure to magnetic or electric field). Molecular switches are the main structural element of any molecular electronics devices. Therefore, the design and the study of molecules and supramolecular systems capable of performing mechanical movement is an important and urgent problem of modern chemistry. There is growing interest in molecular switches and other devices of molecular electronics based on transition metal complexes; therefore choice of suitable stable organometallic unit is of great importance. An example of such unit is bis(dicarbollide) complexes of transition metals [3,3’-M(1,2-C₂B₉H₁₁)₂]ⁿ⁻. The control on the ligand rotation in such complexes can be reached by introducing substituents which could provide stabilization of certain rotamers due to specific interactions between the ligands, on the one hand, and which can participate as Lewis bases in complex formation with external metals resulting in a change in the rotation angle of the ligands, on the other hand. A series of isomeric methyl sulfide derivatives of cobalt bis(dicarbollide) complexes containing methyl sulfide substituents at boron atoms in different positions of the pentagonal face of the dicarbollide ligands [8,8’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻, rac-[4,4’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ and meso-[4,7’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ were synthesized by the reaction of CoCl₂ with the corresponding methyl sulfide carborane derivatives [10-MeS-7,8-C₂B₉H₁₁)₂]⁻ and [10-MeS-7,8-C₂B₉H₁₁)₂]⁻. In the case of asymmetrically substituted cobalt bis(dicarbollide) complexes the corresponding rac- and meso-isomers were successfully separated by column chromatography as the tetrabutylammonium salts. The compounds obtained were studied by the methods of ¹H, ¹³C, and ¹¹B NMR spectroscopy, single crystal X-ray diffraction, cyclic voltammetry, controlled potential coulometry and quantum chemical calculations. It was found that in the solid state, the transoid- and gauche-conformations of the 8,8’- and 4,4’-isomers are stabilized by four intramolecular CH···S(Me)B hydrogen bonds each one (2.683-2.712 Å and 2.709-2.752 Å, respectively), whereas gauche-conformation of the 4,7’-isomer is stabilized by two intramolecular CH···S hydrogen bonds (2.699-2.711 Å). The existence of the intramolecular CH·S(Me)B hydrogen bonding in solutions was supported by the 1H NMR spectroscopy. These data are in a good agreement with results of the quantum chemical calculations. The corresponding iron and nickel complexes were synthesized as well. The reaction of the methyl sulfide derivatives of cobalt bis(dicarbollide) with various labile transition metal complexes results in rupture of intramolecular hydrogen bonds and complexation of the methyl sulfide groups with external metal. This results in stabilization of other rotational conformation of cobalt bis(dicarbollide) and can be used in design of molecular switches. This work was supported by the Russian Science Foundation (16-13-10331).

Keywords: molecular switches, NMR spectroscopy, single crystal X-ray diffraction, transition metal bis(dicarbollide) complexes, quantum chemical calculations

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Authors: Aneesh Joshi, Sagil James

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Cold Spray (CS) process is deposition of solid particles over a substrate above a certain critical impact velocity. Unlike thermal spray processes, CS process does not melt the particles thus retaining their original physical and chemical properties. These characteristics make CS process ideal for various engineering applications involving metals, polymers, ceramics and composites. The bonding mechanism involved in CS process is extremely complex considering the dynamic nature of the process. Though CS process offers great promise for several engineering applications, the realization of its full potential is limited by the lack of understanding of the complex mechanisms involved in this process and the effect of critical process parameters on the deposition efficiency. The goal of this research is to understand the complex nanoscale mechanisms involved in CS process. The study uses Molecular Dynamics (MD) simulation technique to understand the material deposition phenomenon during the CS process. Impact of a single crystalline copper nanoparticle on copper substrate is modelled under varying process conditions. The quantitative results of the impacts at different velocities, impact angle and size of the particles are evaluated using flattening ratio, von Mises stress distribution and local shear strain. The study finds that the flattening ratio and hence the quality of deposition was highest for an impact velocity of 700 m/s, particle size of 20 Å and an impact angle of 90°. The stress and strain analysis revealed regions of shear instabilities in the periphery of impact and also revealed plastic deformation of the particles after the impact. The results of this study can be used to augment our existing knowledge in the field of CS processes.

Keywords: cold spray process, molecular dynamics simulation, nanoparticles, particle impact

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Authors: Jannes Quer, Amir Niknejad, Marcus Weber

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Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.

Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling

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Authors: A. Azari, S. S. K. Seyyedi

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One of the unaddressed and open challenges in the nano-networking is the characteristics of noise. The previous analysis, however, has concentrated on end-to-end communication model with no separate modelings for propagation channel and noise. By considering a separate signal propagation and noise model, the design and implementation of an optimum receiver will be much easier. In this paper, we justify consideration of a separate additive Gaussian noise model of a nano-communication system based on the molecular communication channel for which are applicable for MSK and MOSK modulation schemes. The presented noise analysis is based on the Brownian motion process, and advection molecular statistics, where the received random signal has a probability density function whose mean is equal to the mean number of the received molecules. Finally, the justification of received signal magnitude being uncorrelated with additive non-stationary white noise is provided.

Keywords: molecular, noise, diffusion, channel

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