Search results for: molecular mechanics.

Authors: I-Ling Chang, Jer-An Chen

Abstract:

The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: Energy minimization, fracture, graphene, molecular mechanics.

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Authors: Vicente F. P. Aleixo, Augusto C. F. Saraiva, Jordan Del Nero

Abstract:

The production of devices in nanoscale with specific molecular rectifying function is one of the most significant goals in state-of-art technology. In this work we show by ab initio quantum mechanics calculations coupled with non-equilibrium Green function, the design of an organic two-terminal device. These molecular structures have molecular source and drain with several bridge length (from five up to 11 double bonds). Our results are consistent with significant features as a molecular rectifier and can be raised up as: (a) it can be used as bi-directional symmetrical rectifier; (b) two devices integrated in one (FET with one operational region, and Thyristor thiristor); (c) Inherent stability due small intrinsic capacitance under forward/reverse bias. We utilize a scheme for the transport mechanism based on previous properties of ¤Ç bonds type that can be successfully utilized to construct organic nanodevices.

Keywords: ab initio, Carotenoid, Charge Transfer, Nanodevice

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Authors: R. O. Ocaya, J. J. Terblans

Abstract:

The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the face-centred cubic structure. The algorithms use velocity-time integration to determine particle parameter evolution for up to several thousands of particles in a thermodynamical ensemble. Such functions are reusable and can be placed in a redistributable header library file. While there are both commercial and free packages available, their heuristic nature prevents dissection. In addition, developing own codes has the obvious advantage of teaching techniques applicable to new problems.

Keywords: C-language, molecular dynamics, simulation, embedded atom method.

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Authors: Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira, Marta A. S. Perez, Irina S. Moreira, António J. M.Ribeiro, Ana R. A. P. Neves, Maria J. Ramos, Pedro A. Fernandes

Abstract:

In this work we report the recent progresses that have been achieved by our group in the last half decade on the field of computational proteomics. Specifically, we discuss the application of Molecular Dynamics Simulations and Electronic Structure Calculations in drug design, in the clarification of the structural and dynamic properties of proteins and enzymes and in the understanding of the catalytic and inhibition mechanism of cancer-related enzymes. A set of examples illustrate the concepts and help to introduce the reader into this important and fast moving field.

Keywords: Enzyme, Molecular Dynamics, Protein, Quantum Mechanics.

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Authors: Elvira S. Castillo, Surupa Shaw

Abstract:

This paper explores advanced applications of fluid mechanics in the context of sustainable energy. By examining the integration of fluid dynamics with renewable energy technologies, the research uncovers previously underutilized strategies for improving efficiency. Through theoretical analyses, the study demonstrates how fluid mechanics can be harnessed to optimize renewable energy systems. The findings contribute to expanding knowledge in sustainable energy by offering practical insights and methodologies for future research and technological advancements to address global energy challenges.

Keywords: Fluid mechanics, sustainable energy, energy efficiency, green energy.

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Authors: Yogesh D. Bansod, Jiri Bursa

Abstract:

The quantitative study of cell mechanics is of paramount interest, since it regulates the behaviour of the living cells in response to the myriad of extracellular and intracellular mechanical stimuli. The novel experimental techniques together with robust computational approaches have given rise to new theories and models, which describe cell mechanics as combination of biomechanical and biochemical processes. This review paper encapsulates the existing continuum-based computational approaches that have been developed for interpreting the mechanical responses of living cells under different loading and boundary conditions. The salient features and drawbacks of each model are discussed from both structural and biological points of view. This discussion can contribute to the development of even more precise and realistic computational models of cell mechanics based on continuum approaches or on their combination with microstructural approaches, which in turn may provide a better understanding of mechanotransduction in living cells.

Keywords: Cell mechanics, computational models, continuum approach, mechanical models.

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Authors: Dhananjay C. Joshi, Jung-Hsin Lin

Abstract:

Protein-protein interactions (PPI) play a crucial role in many biological processes such as cell signalling, transcription, translation, replication, signal transduction, and drug targeting, etc. Structural information about protein-protein interaction is essential for understanding the molecular mechanisms of these processes. Structures of protein-protein complexes are still difficult to obtain by biophysical methods such as NMR and X-ray crystallography, and therefore protein-protein docking computation is considered an important approach for understanding protein-protein interactions. However, reliable prediction of the protein-protein complexes is still under way. In the past decades, several grid-based docking algorithms based on the Katchalski-Katzir scoring scheme were developed, e.g., FTDock, ZDOCK, HADDOCK, RosettaDock, HEX, etc. However, the success rate of protein-protein docking prediction is still far from ideal. In this work, we first propose a more practical measure for evaluating the success of protein-protein docking predictions,the rate of first success (RFS), which is similar to the concept of mean first passage time (MFPT). Accordingly, we have assessed the ZDOCK bound and unbound benchmarks 2.0 and 3.0. We also createda new benchmark set for protein-protein docking predictions, in which the complexes have experimentally determined binding affinity data. We performed free energy calculation based on the solution of non-linear Poisson-Boltzmann equation (nlPBE) to improve the binding mode prediction. We used the well-studied thebarnase-barstarsystem to validate the parameters for free energy calculations. Besides,thenlPBE-based free energy calculations were conducted for the badly predicted cases by ZDOCK and ZRANK. We found that direct molecular mechanics energetics cannot be used to discriminate the native binding pose from the decoys.Our results indicate that nlPBE-based calculations appeared to be one of the promising approaches for improving the success rate of binding pose predictions.

Keywords: protein-protein docking, protein-protein interaction, molecular mechanics energetics, Poisson-Boltzmann calculations

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Authors: M. Blokh

Abstract:

Method of combined teaching laws of classical mechanics and hydrostatics in non-inertial reference frames for undergraduate students is proposed. Pressure distribution in a liquid (or gas) moving with acceleration is considered. Combined effect of hydrostatic force and force of inertia on a body immersed in a liquid can lead to paradoxical results, in a motion of pendulum in particular. The body motion under Stokes force influence and forces in rotating reference frames are investigated as well. Problems and difficulties in student perceptions are analyzed.

Keywords: Hydrodynamics, mechanics, non-inertial reference frames, teaching.

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Authors: Shine U P, EMS Nair

Abstract:

Fatigue is the major threat in service of steel structure subjected to fluctuating loads. With the additional effect of corrosion and presence of weld joints the fatigue failure may become more critical in structural steel. One of the apt examples of such structural is the sailing ship. This is experiencing a constant stress due to floating and a pulsating bending load due to the waves. This paper describes an attempt to verify theory of fatigue in fracture mechanics approach with experimentation to determine the constants of crack growth curve. For this, specimen is prepared from the ship building steel and it is subjected to a pulsating bending load with a known defect. Fatigue crack and its nature is observed in this experiment. Application of fracture mechanics approach in fatigue with a simple practical experiment is conducted and constants of crack growth equation are investigated.

Keywords: fatigue, fracture mechanics, fatigue testing machine

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Authors: S. Al-Asheh, K. Al-Emadi

Abstract:

In recent years, there have been attempts to store natural gas in adsorptive form. This is called adsorptive natural gas, or ANG. The problem with this technology is the low sorption capacity. The purpose is to achieve compressed natural gas (CNG) capacity of 230 V/V. Further research is required to achieve such target. Several research studies have been performed with this target; through either the modification or development of new sorbents or the optimization of the operation sorption process itself. In this work, storage of methane on molecular sieves 5A and 13X was studied on dry basis, and on wet basis to certain extent. The temperature and the pressure dynamics were investigated. The results indicated that regardless of the charge pressure, the time for the peak temperature during the methane charge process is always the same. This can be used as a characteristic of the adsorbent. The total achieved deliveries using molecular sieves were much lower than that of activated carbons; 53.0 V/V for the case of 13X molecular sieves and 43 V/V for the case of 5A molecular sieves, both at 2oC and 4 MPa (580 psi). Investigation of charge pressure dynamic using wet molecular sieves at 2oC and a mass ratio of 0.5, revealed slowness of the process and unexpected behavior.

Keywords: Methane, Molecular sieves, Adsorption, Delivery, Storage.

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Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

Abstract:

Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular / nanoscale models is demonstrated.

Keywords: Cement composite, Mechanical Properties, Molecular Dynamics, Plasticizer additives.

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Authors: Homa Torabizadeh

Abstract:

This study proposes a basic molecular formula for all proteins. A total of 10,739 proteins belonging to 9 different protein groups classified on the basis of their functions were selected randomly. They included enzymes, storage proteins, hormones, signalling proteins, structural proteins, transport proteins, immunoglobulins or antibodies, motor proteins and receptor proteins. After obtaining the protein molecular formula using the ProtParam tool, the H/C, N/C, O/C, and S/C ratios were determined for each randomly selected sample. In this case, H, N, O, and S coefficients were specified per carbon atom. Surprisingly, the results demonstrated that H, N, O, and S coefficients for all 10,739 proteins are similar and highly correlated. This study demonstrates that despite differences in the structure and function, all known proteins have a similar basic molecular formula CnH1.58 ± 0.015nN0.28 ± 0.005nO0.30 ± 0.007nS0.01 ± 0.002n. The total correlation between all coefficients was found to be 0.9999.

Keywords: Protein molecular formula, Basic unit formula, Protparam tool.

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Authors: Salem El-tohami Ashoor

Abstract:

Here, we have shown the reaction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri 2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, for optimization we used density functional theory (DFT), under methods, explicitly including electrons correlations, for the final calculations as MB3LYP (Becke) (Lee–Yang–Parr) level of theory we used to obtain more exact results. This complex was calculated as electronic energy for molecular system, because the calculation accounting all electrons correlations interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp = C5H5) was found to be thermally stable. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium (III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO.

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Authors: I. Razmi, N. Choupani

Abstract:

The incidence of mechanical fracture of an automobile piston rings prompted development of fracture analysis method on this case. The three rings (two compression rings and one oil ring) were smashed into several parts during the power-test (after manufacturing the engine) causing piston and liner to be damaged. The radial and oblique cracking happened on the failed piston rings. The aim of the fracture mechanics simulations presented in this paper was the calculation of particular effective fracture mechanics parameters, such as J-integrals and stress intensity factors. Crack propagation angles were calculated as well. Two-dimensional fracture analysis of the first compression ring has been developed in this paper using ABAQUS CAE6.5-1 software. Moreover, SEM fractography was developed on fracture surfaces and is discussed in this paper. Results of numerical calculations constitute the basis for further research on real object.

Keywords: Compression piston ring, Crack, Fracture mechanics, SEM fractography.

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Authors: Attapong T., Hong-Ming Ku, Nakarin M., Narin L., Alisa L, Jirut W.

Abstract:

The quantum mechanics simulation was applied for calculating the interaction force between 2 molecules based on atomic level. For the simple extractive distillation system, it is ternary components consisting of 2 closed boiling point components (A,lower boiling point and B, higher boiling point) and solvent (S). The quantum mechanics simulation was used to calculate the intermolecular force (interaction force) between the closed boiling point components and solvents consisting of intermolecular between A-S and B-S. The requirement of the promising solvent for extractive distillation is that solvent (S) has to form stronger intermolecular force with only one component than the other component (A or B). In this study, the systems of aromatic-aromatic, aromatic-cycloparaffin, and paraffindiolefin systems were selected as the demonstration for solvent selection. This study defined new term using for screening the solvents called relative interaction force which is calculated from the quantum mechanics simulation. The results showed that relative interaction force gave the good agreement with the literature data (relative volatilities from the experiment). The reasons are discussed. Finally, this study suggests that quantum mechanics results can improve the relative volatility estimation for screening the solvents leading to reduce time and money consuming

Keywords: Extractive distillation, Interaction force, Quamtum mechanic, Relative volatility, Solvent extraction.

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Authors: Yohei Saika, Tatsuya Uezu

Abstract:

We constructed a method of phase unwrapping for a typical wave-front by utilizing the maximizer of the posterior marginal (MPM) estimate corresponding to equilibrium statistical mechanics of the three-state Ising model on a square lattice on the basis of an analogy between statistical mechanics and Bayesian inference. We investigated the static properties of an MPM estimate from a phase diagram using Monte Carlo simulation for a typical wave-front with synthetic aperture radar (SAR) interferometry. The simulations clarified that the surface-consistency conditions were useful for extending the phase where the MPM estimate was successful in phase unwrapping with a high degree of accuracy and that introducing prior information into the MPM estimate also made it possible to extend the phase under the constraint of the surface-consistency conditions with a high degree of accuracy. We also found that the MPM estimate could be used to reconstruct the original wave-fronts more smoothly, if we appropriately tuned hyper-parameters corresponding to temperature to utilize fluctuations around the MAP solution. Also, from the viewpoint of statistical mechanics of the Q-Ising model, we found that the MPM estimate was regarded as a method for searching the ground state by utilizing thermal fluctuations under the constraint of the surface-consistency condition.

Keywords: Bayesian inference, maximizer of the posterior marginal estimate, phase unwrapping, Monte Carlo simulation, statistical mechanics

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Authors: M. R. Naghavi, M. Maleki, S. F. Tabatabaei

Abstract:

In order to study floristic and molecular classification of common wild wheat (Triticum boeoticum Boiss.), an analysis was conducted on populations of the Triticum boeoticum collected from different regions of Iran. Considering all floristic compositions of habitats, six floristic groups (syntaxa) within the populations were identified. A high level of variation of T. boeoticum also detected using SSR markers. Our results showed that molecular method confirmed the grouping of floristic method. In other word, the results from our study indicate that floristic classification are still useful, efficient, and economic tools for characterizing the amount and distribution of genetic variation in natural populations of T. boeoticum. Nevertheless, molecular markers appear as useful and complementary techniques for identification and for evaluation of genetic diversity in studied populations.

Keywords: T. boeoticum, diversity, floristic, SSRs.

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Authors: James E. Ponder

Abstract:

The requirement for consistency in physics can sometimes offer a common ground between disciplines such that their fundamental equations share a common parameter set and mathematical method for equation extraction. The parameter set shared by Relativity and Quantum Wave Mechanics enables an analysis which will be seen to be very straightforward, primarily classical in nature using linear algebra concepts, yet deriving a theoretical estimate of the value of the Gravitational Constant along with dependencies never before known.

Keywords: Gravitational Constant, Physical Consistency, Quantum Mechanics, Relativity.

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Authors: Efendi Zaenudin, Chien-Hung Huang, Ka-Lok Ng

Abstract:

Essential genes play an important role in the survival of an organism. It has been shown that cancer-associated essential genes are genes necessary for cancer cell proliferation, where these genes are potential therapeutic targets. Also, it was demonstrated that mutations of the cancer-associated essential genes give rise to the resistance of immunotherapy for patients with tumors. In the present study, we focus on studying the biological effects of the essential genes from a network perspective. We hypothesize that one can analyze a biological molecular network by decomposing it into both three-node and four-node digraphs (subgraphs). These network subgraphs encode the regulatory interaction information among the network’s genetic elements. In this study, the frequency of occurrence of the subgraph-associated essential genes in a molecular network was quantified by using the statistical parameter, odds ratio. Biological effects of subgraph-associated essential genes are discussed. In summary, the subgraph approach provides a systematic method for analyzing molecular networks and it can capture useful biological information for biomedical research.

Keywords: Biological molecular networks, essential genes, graph theory, network subgraphs.

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Authors: Shahriar Shahbazpanahi, Alaleh Kamgar

Abstract:

So far, the conventional experimental and theoretical analysis in fracture mechanics have been applied to study concrete flexural- cracked beams, which are strengthened using fiber reinforced polymer (FRP) composite sheets. However, there is still little knowledge about the shear capacity of a side face FRP- strengthened shear-cracked beam. A numerical analysis is herein presented to model the fracture mechanics of a four-point RC beam, with two inclined initial notch on the supports, which is strengthened with side face FRP sheets. In the present study, the shear crack is forced to conduct by using an initial notch in supports. The ABAQUS software is used to model crack propagation by conventional cohesive elements. It is observed that the FRP sheets play important roles in preventing the propagation of shear cracks.

Keywords: Crack, FRP, shear, strengthening.

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Authors: Jing-Gang Xie

Abstract:

As the continuation to the previous studies of gravitational frequency shift, gravitational time dilation, gravitational light bending, gravitational waves, dark matter, and dark energy are explained in the context of Newtonian mechanics. The photon is treated as the particle with mass of hν/C² under the gravitational field of much larger mass of M. Hence the quantum mechanics theory could be applied to gravitational field on cosmology scale. The obtained results are the same as those obtained by general relativity considering weak gravitational field approximation; however, the results are different when the gravitational field is substantially strong.

Keywords: Gravitational time dilation, gravitational light bending, gravitational waves, dark matter, dark energy, General Relativity, gravitational frequency shift.

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Authors: Zhao Jing, Bai Yongqing, Shi Qiaofang, Zang Yang, Zhang Huaihao

Abstract:

Advances in software technology enable the computational chemistry to be commonly applied in various research fields, especially in pedagogy. Thus, in order to expand and improve experimental instructions of computational chemistry for undergraduates, we designed an introductory experiment—research on acrylamide molecular structure and physicochemical properties. Initially, students construct molecular models of acrylamide and polyacrylamide in Gaussian and Materials Studio software respectively. Then, the infrared spectral data, atomic charge and molecular orbitals of acrylamide as well as solvation effect of polyacrylamide are calculated to predict their physicochemical performance. At last, rheological experiments are used to validate these predictions. Through the combination of molecular simulation (performed on Gaussian, Materials Studio) with experimental verification (rheology experiment), learners have deeply comprehended the chemical nature of acrylamide and polyacrylamide, achieving good learning outcomes.

Keywords: Upper-division undergraduate, computer-based learning, laboratory instruction, amides, molecular modeling, spectroscopy.

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Authors: M. Kamal M. Shah, Noorhifiantylaily Ahmad, O. Irma Wani, J. Sahari

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This paper presents the computationally mechanics analysis of energy absorption for cylindrical and square thin wall tubed structure by using ABAQUS/explicit. The crashworthiness behavior of AISI 1020 mild steel thin-walled tube under axial loading has been studied. The influence effects of different model’s cross-section, as well as model length on the crashworthiness behavior of thin-walled tube, are investigated. The model was placed on loading platform under axial loading with impact velocity of 5 m/s to obtain the deformation results of each model under quasi-static loading. The results showed that model undergoes different deformation mode exhibits different energy absorption performance.

Keywords: Axial loading, energy absorption performance, computational mechanics, crashworthiness behavior, deformation mode, thin-walled tubes.

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Authors: A. Ito, S. Okamoto

Abstract:

We constructed an atomic structure model for a PAN-based carbon fiber containing amorphous structures using molecular dynamics methods. It was found that basic physical properties such as crystallinity, Young’s modulus, and thermal conductivity of our model were nearly identical to those of real carbon fibers. We then obtained the tensile strength of a carbon fiber, which has no macro defects. We finally determined that the limitation of the tensile strength was 19 GPa.

Keywords: Amorphous, carbon fiber, molecular dynamics, tensile strength.

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Authors: Guohua Cao, Xu Dong

Abstract:

X-ray Fluorescence Molecular Imaging (XFMI) holds great promise as a low-cost molecular imaging modality for biomedical applications with high chemical sensitivity. However, for in vivo biomedical applications, a key technical bottleneck is the relatively low chemical sensitivity of XFMI, especially at a reasonably low radiation dose. In laboratory x-ray source based XFMI, one of the main factors that limits the chemical sensitivity of XFMI is the scattered x-rays. We will present our latest findings on improving the chemical sensitivity of XFMI using excitation beam spectrum optimization. XFMI imaging experiments on two mouse-sized phantoms were conducted at three different excitation beam spectra. Our results show that the minimum detectable concentration (MDC) of iodine can be readily increased by five times via excitation spectrum optimization. Findings from this investigation could find use for in vivo pre-clinical small-animal XFMI in the future.

Keywords: Molecular imaging, X-ray fluorescence, chemical sensitivity, X-ray scattering.

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Authors: Keun Woo Lee, Minky Son, Chanin Park, Ayoung Baek

Abstract:

Certain tRNA synthetases have developed highly accurate molecular machinery to discriminate their cognate amino acids. Those aaRSs achieve their goal via editing reaction in the Connective Polypeptide 1 (CP1). Recently mutagenesis studies have revealed the critical importance of residues in the CP1 domain for editing activity and X-ray structures have shown binding mode of noncognate amino acids in the editing domain. To pursue molecular mechanism for amino acid discrimination, molecular modeling studies were performed. Our results suggest that aaRS bind the noncognate amino acid more tightly than the cognate one. Finally, by comparing binding conformations of the amino acids in three systems, the amino acid binding mode was elucidated and a discrimination mechanism proposed. The results strongly reveal that the conserved threonines are responsible for amino acid discrimination. This is achieved through side chain interactions between T252 and T247/T248 as well as between those threonines and the incoming amino acids.

Keywords: Amino acid discrimination, Binding free energy Leucyl-tRNAsynthetase, Molecular dynamics.

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Authors: R. Hasanpour, N. Choupani

Abstract:

This paper studies mixed-mode fracture mechanics in rock based on experimental and numerical analyses. Experiments were performed on sharp-cracked specimens using the modified Arcan specimen test loading device. The modified Arcan specimen test was, in association with a special loading device, an appropriate apparatus for experimental mixed-mode fracture analysis. By varying the loading angle from 0° to 90°, pure mode-I, pure mode-II and a wide range of mixed-mode data were obtained experimentally. Using the finite element results, correction factors applied to the rectangular fracture specimen. By employing experimentally measured critical loads and the aid of the finite element method, mixed-mode fracture toughness for the limestone under consideration determined.

Keywords: Rock Fracture Mechanics, Mixed-mode Loading, Finite Element Analysis, Arcan Test specimen.

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Authors: Musammat F. Nahar, Anna Roujeinikova

Abstract:

Bacterial molecular chaperone DnaK plays an essential role in protein folding, stress response and transmembrane targeting of proteins. DnaKs from many bacterial species, including Escherichia coli, Salmonella typhimurium and Haemophilus infleunzae are the molecular targets for the insect-derived antimicrobial peptide pyrrhocoricin. Pyrrhocoricin-like peptides bind in the substrate recognition tunnel. Despite the high degree of crossspecies sequence conservation in the substrate-binding tunnel, some bacteria are not sensitive to pyrrhocoricin. This work addresses the molecular mechanism of resistance of Helicobacter pylori DnaK to pyrrhocoricin. Homology modelling, structural and sequence analysis identify a single aminoacid substitution at the interface between the lid and the β-sandwich subdomains of the DnaK substrate-binding domain as the major determinant for its resistance.

Keywords: Helicobacter pylori, molecular chaperone DnaK, pyrrhocoricin, structural biology.

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Authors: Salem El-tohami Ashoor

Abstract:

A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH₂)₃NAr)}^2-((ηⁿ-Cp)Cp)} (Ar = 2,6-Prⁱ₂C₆H₃)(Cp = C₅H₅ and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions.

The optimised of [V(ArN(CH₂)₃NAr)₂Cl(η⁵-Cp)] (Ar = 2,6-Prⁱ₂C₆H₃ and Cp= C₅H₅) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH₂)₃NAr)₂Cl(η¹-Cp)] (Ar = 2,6-Prⁱ₂C₆H₃ and Cp= C₅H₅) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Vanadium(IV) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO.

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Authors: Xu Jianguo

Abstract:

In this paper, a generalized self-consistent scheme, or “three phase model", is used to set up a micro-mechanics model for rough surface contact with randomly distributed asperities. The dimensionless average real pressure p is obtained as function of the ratio of the real contact area to the apparent contact area, 0 A / A r . Both elastic and plastic materials are considered, and the influence of the plasticity of material on p is discussed. Both two-dimensional and three-dimensional rough surface contact problems are considered.

Keywords: Contact mechanics, plastic deformation, self-consistent scheme.

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