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Designing Cyclopentapeptide Inhibitor of Neuraminidase H5N1 Virus Through Molecular and Pharmacology Simulations

Tsinghua Science and Technology 2015年第5期20卷 431-440页

作者： Usman Sumo Friend Tambunan Arli Aditya Parikesit Yossy Carolina Unadi Djati Kerami Bioinformatics Research group Department of ChemistryFaculty of Mathematics and ScienceUniversity of Indonesia mathematics Computation Research group Department of MathematicsFaculty of Mathematics and ScienceUniversity of Indonesia

Highly Pathogenic Avian Influenza（HPAI） H5N1 has attracted much attention as a potential pandemic virus in humans, which makes death inevitable in humans. Neuraminidase（NA） has an important role in viral replication. Thus, it is an attractive target when designing anti-influenza virus drug. However, evolving viruses cause some anti-viral drugs to be ineffective, as they show resistance to them. Selection of peptides as drug candidates is important for the peptide-receptor activity and good selectivity. Cyclic bonds in the peptide ligand design aim to improve the stability of the system and remove the obstacles in drug metabolism. The design is based on the polarity of the ligand and amino acid residues in the active site of NA. The results are 4200 cyclic pentapeptides as potential lead compounds. Docking simulations were conducted using MOE 2008.10 and were screened based on the value of the binding energy（？Gbinding）. ADME-Tox prediction assay was conducted on the selected ***- and inter-molecular interactions, as well as changes in the form of bonds, were tested by molecular dynamics simulations at temperatures of 310 K and 312 K. The results of the docking simulations and toxicity prediction assay show that there are two ligands that have a residual interaction with the target protein： CLDRC and CIWRC. These two ligands have ？Gbindingvalues of –40.5854 and –39.9721 kcal/mol（1 kcal/mol = 4.18 k J/mol）. These ligands are prone to be mutagenic and carcinogenic, and they have a good oral bioavailability. The results show that the molecular dynamics of both ligand CLDRC and CIWRC are more feasible at the temperature of 312 K. At the end,both CIWRC and CLDRC ligands can be used as the drug candidates against H5N1 virus.

关键词： H5N1 neuraminidase cyclical pentapeptide molecular docking molecular dynamics

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DYNAMIC FOR A STOCHASTIC MULTI-group AIDS MODEL WITH SATURATED INCIDENCE RATE

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Acta Mathematica Scientia 2020年第6期40卷 1883-1896页

作者： Qixing HAN Daqing JIANG School of mathematics Changchun Normal UniversityChangchun 130032China School of mathematics Jilin UniversityChangchun 130012China Nonlinear Analysis and Applied mathematics(NAAM)-Research group Department of MathematicsKing Abdulaziz UniversityJeddahSaudi Arabia College of Science China University of Petroleum(East China)Qingdao 266580China

In this paper,a stochastic multi-group AIDS model with saturated incidence rate is *** prove that the system is persistent in the mean under some parametric *** also obtain the sufficient condition for the existence of the ergodic stationary distribution of the system by constructing a suitable Lyapunov *** results indicate that the existence of ergodic stationary distribution does not rely on the interior equilibrium of the corresponding deterministic system,which greatly improves upon previous results.

关键词： multi-group AIDS model Lyapunov function stationary distribution persistence in the mean

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Two-Layer Non-Hydrostatic Model for Generation and Propagation of Interfacial Waves

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China Ocean Engineering 2019年第1期33卷 65-72页

作者： S.R.Pudjaprasetya I.Magdalena Industrial and Financial mathematics Research group Faculty of Mathematics and Natural SciencesInstitut Teknologi Bandung

When pycnocline thickness of ocean density is relatively small, density stratification can be well represented as a two-layer system. In this article, a depth integrated model of the two-layer fluid with constant density is considered,and a variant of the edge-based non-hydrostatic numerical scheme is formulated. The resulting scheme is very efficient since it resolves the vertical fluid depth only in two layers. Despite using just two layers, the numerical dispersion is shown to agree with the analytical dispersion curves over a wide range of kd, where k is the wave number and d the water depth. The scheme was tested by simulating an interfacial solitary wave propagating over a flat bottom, as well as over a bottom step. On a laboratory scale, the formation of an interfacial wave is simulated,which also shows the interaction of wave with a triangular bathymetry. Then, a case study using the Lombok Strait topography is discussed, and the results show the development of an interfacial wave due to a strong current passing through a sill.

关键词： interfacial waves two-layer non-hydrostatic model dispersion relation

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Oligodendroglial heterogeneity in health,disease,and recovery:deeper insights into myelin dynamics

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Neural Regeneration Research 2025年第11期20卷 3179-3192页

作者： Pieter-Jan Serneels Julie D.De Schutter Lies De Groef Lieve Moons Steven Bergmans KU Leuven Leuven Brain InstituteDepartment of BiologyAnimal Physiology and Neurobiology DivisionNeural Circuit Development&Regeneration Research GroupLeuvenBelgium KU Leuven Leuven Brain InstituteDepartment of BiologyAnimal Physiology and Neurobiology DivisionCellular Communication&Neurodegeneration Research GroupLeuvenBelgium

Decades of research asserted that the oligodendroglial lineage comprises two cell types:oligodendrocyte precursor cells and ***,recent studies employing single-cell RNA sequencing techniques have uncovered novel cell states,prompting a revision of the existing *** forward,the oligodendroglial lineage should be delineated into five distinct cell states:oligodendrocyte precursor cells,committed oligodendrocyte precursor cells,newly formed oligodendrocytes,myelin-forming oligodendrocytes,and mature *** new classification system enables a deeper understanding of the oligodendroglia in both physiological and pathological *** this uniform terminology will facilitate comparison and integration of data across ***,including the consolidation of findings from various demyelinating models,is essential to better understand the pathogenesis of demyelinating ***,comparing injury models across species with varying regenerative capacities can provide insights that may lead to new therapeutic strategies to overcome remyelination ***,by standardizing terminology and synthesizing data from diverse studies across different animal models,we can enhance our understanding of myelin pathology in central nervous system disorders such as multiple sclerosis,Alzheimer's disease,and amyotrophic lateral sclerosis,all of which involve oligodendroglial and myelin dysfunction.

关键词： animal models demyelination fish mammals multiple sclerosis myelin neurodegeneration oligodendrocytes oligodendroglial lineage remyelination

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Melting heat transfer in Cu-water and Ag-water nanofluids flow with homogeneous-heterogeneous reactions

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Applied mathematics and Mechanics(English Edition) 2019年第4期40卷 465-480页

作者： M.IMTIAZ F.SHAHID T.HAYAT A.ALSAEDI Department of mathematics University of Wah Department of mathematics Quaid-i-Azam University Nonlinear Analysis and Applied mathematics (NAAM) Research group Department of Mathematics King Abdulaziz University

This article addresses melting heat transfer in magnetohydrodynamics(MHD)nanofluid flows by a rotating disk. The analysis is performed in Cu-water and Ag-water nanofluids. Thermal radiation, viscous dissipation, and chemical reactions impacts are added in the nanofluid model. Appropriate transformations lead to the nondimensionalized boundary layer equations. Series solutions for the resulting equations are *** role of pertinent parameters on the velocity, temperature, and concentration is analyzed in the outputs. It is revealed that the larger melting parameter enhances the velocity profile while the temperature profile decreases. The surface drag force and heat transfer rate are computed under the influence of pertinent parameters. Furthermore, the homogeneous reaction parameter serves to decrease the surface concentration.

关键词： magnetohydrodynamics(MHD) nanofluid stretchable rotating disk thermal radiation melting heat transfer homogeneous-heterogeneous reaction

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Nonlinear analysis of traffic jams in an anisotropic continuum model

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Chinese Physics B 2010年第11期19卷 156-164页

作者： Arvind Kumar Gupta Sapna Sharma Department of mathematics IIT Ropar-140001India mathematics group Birla Institute of Technology and SciencePilani-333031India

This paper presents our study of the nonlinear stability of a new anisotropic continuum traffic flow model in which the dimensionless parameter or anisotropic factor controls the non-isotropic character and diffusive influence. In order to establish traff^c flow stability criterion or to know the critical parameters that lead, on one hand, to a stable response to perturbations or disturbances or, on the other hand, to an unstable response and therefore to a possible congestion, a nonlinear stability criterion is derived by using a wavefront expansion technique. The stability criterion is illustrated by numerical results using the finite difference method for two different values of anisotropic parameter. It is also been observed that the newly derived stability results are consistent with previously reported results obtained using approximate linearisation methods. Moreover, the stability criterion derived in this paper can provide more refined information from the perspective of the capability to reproduce nonlinear traffic flow behaviors observed in real traffic than previously established methodologies.

关键词： traffic flow non-linear stability wavefront method

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Peristaltic flow of Johnson-Segalman fluid in asymmetric channel with convective boundary conditions

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Applied mathematics and Mechanics(English Edition) 2014年第6期35卷 697-716页

作者： H.YASMIN T.HAYAT A.ALSAEDI H.H.ALSULAMI Department of mathematics Quaid-i-Azam University Nonlinear Analysis and Applied mathematics (NAAM) Research group Faculty of Science King Abdulaziz University

This work is concerned with the peristaltic transport of the Johnson-Segalman fluid in an asymmetric channel with convective boundary conditions. The mathematical modeling is based upon the conservation laws of mass, linear momentum, and energy. The resulting equations are solved after long wavelength and low Reynolds number are used. The results for the axial pressure gradient, velocity, and temperature profiles are obtained for small Weissenberg number. The expressions of the pressure gra-dient, velocity, and temperature are analyzed for various embedded parameters. Pumping and trapping phenomena are also explored.

关键词： asymmetric channel convective condition pumping and trapping Johnson-Segalman fluid

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Convection of Maxwell fluid over stretching porous surface with heat source/sink in presence of nanoparticles:Lie group analysis

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Applied mathematics and Mechanics(English Edition) 2016年第4期37卷 433-442页

作者： Limei CAO Xinhui SI Liancun ZHENG Department of Applied mathematics School of Mathematics and PhysicsUniversity of Science and Technology Beijing

The convection of a Maxwell fluid over a stretching porous surface with a heat source/sink in the presence of nanoparticles is investigated. The Lie symmetry group transformations are used to convert the boundary layer equations into coupled nonlinear ordinary differential equations. The ordinary differential equations are solved numerically by the Bvp4c with MATLAB, which is a collocation method equivalent to the fourth-order mono-implicit Runge-Kutta method. Furthermore, more attention is paid to the effects of the physical parameters, especially the parameters related to nanoparticles, on the temperature and concentration distributions with consideration of permeability and the heat source/sink.

关键词： Lie group Maxwell fluid porous stretching surface heat sink or source

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The Decoupling of Scalar-Modes from a Linearly Perturbed Dust-Filled Bianchi Type-I Model

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Chinese Physics Letters 2014年第1期31卷 21-24页

作者： Bob Osano Cosmology and Gravity group Department of Mathematics and Applied Mathematics University of Cape Town Rondebosch 7701 South Africa

We study linear perturbations about a dust filled Bianchi type-I model with the vorticity set to zero. In comparisonto linear perturbations about the Friedmann-Lemaitre Robertson Walker models, modes of perturbations about the Bianchi type-I models are coupled. We find that the tensor that represents the background shear needs to be degenerate in order for the scalar-mode perturbations to decouple from the rest of the flow.

关键词： Dust

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Variable viscosity in peristalsis of Sisko fluid

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Applied mathematics and Mechanics(English Edition) 2018年第4期39卷 501-512页

作者： A.TANVEER T.HAYAT A.ALSAEDI Department of mathematics Quaid-i-Azam University Nonlinear Analysis and Applied mathematics (NAAM) Research group Department of Mathematics Faculty of Science King Abdulaziz University

This paper aims to examine variable viscosity effects on peristalsis of Sisko fluids in a curved channel with compliant characteristics. Viscous dissipation in a heat transfer is studied. The resulting problems are solved using perturbation and numerical schemes to show qualitatively similar responses for velocity and temperature. A streamline phenomenon is also considered.

关键词： peristalsis Sisko fluid curved channel numerical and perturbation solution wall property viscous dissipation

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