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Assembly of a Phenylalanine Nanotube by the use of Molecular Dynamics Manipulator 利用分子动力学操纵器组装苯丙氨酸纳米管
Q3 Mathematics Pub Date : 2021-07-27 DOI: 10.17537/2021.16.244
I. Likhachev, V. Bystrov
Studies of the processes of self-organization and self-assembly of various complexly organized (including spiral) structures based on amino acids intensively carried out in recent years. Various methods of molecular modeling, including molecular dynamics (MD) methods, are developed. In this paper, we propose a new approach for a relatively simple technique for conducting MD simulation (MDS) of various molecular nanostructures, determining the trajectory of the MD run and forming the final structure: a molecular dynamic manipulator (MD manipulator). It is an imitation of the operation of an existing or imaginary device or structure by applying force to the existing initial structure in order to obtain a new final structure, having the same chemical composition, but with a different geometry (topology). The PUMA-CUDA software package was applied as the main MD modeling program, which uses the physics of the PUMA software package, developed by the laboratory headed by N.K. Balabaev. Using this MDS tool, you can investigate the formation of helical structures from a linear sequence of any amino acids variation. As an example, the applicability of the developed algorithm for assembling nanotubes from linear phenylalanine (Phe) chains of different chirality (left L-Phe and right D-Phe) is considered by including additional force effects in the molecular dynamics simulation program for these structures. During the MD run, the applied actions, which are the same for the left and right helices of the formed nanotubes, lead the system to an α-helix structure. The work was carried out in an interactive mode using a number of additional programs, incl. trajectory analyzer program MD (TAMD). As a result, the modes that are most adequate for the formation of nanotubes of the right chirality D from the initial L-Phe monomer and nanotubes of the left chirality L from the D-Phe amino acid monomer were determined. The results obtained were compared with data from other works on modeling similar nanotubes of different chirality and experimental data. These are fully in line with the law of change in sign of chirality of molecular structures with complication of their hierarchical level of organization. The molecular animation of the assembly of a left-chiral nanotube from D-monomers is freely available at: http://lmd.impb.ru/Supplementary/PHE.avi.
近年来,基于氨基酸的各种复杂组织(包括螺旋)结构的自组织和自组装过程得到了广泛的研究。包括分子动力学(MD)方法在内的各种分子建模方法得到了发展。在本文中,我们提出了一种相对简单的方法来进行各种分子纳米结构的MD模拟(MDS),确定MD运行的轨迹并形成最终结构:分子动力学操纵器(MD操纵器)。它是对现有的或想象的装置或结构的操作的模仿,通过对现有的初始结构施加力,以获得具有相同化学成分但具有不同几何(拓扑)的新的最终结构。采用由N.K. Balabaev领导的实验室开发的PUMA- cuda软件包作为主要MD建模程序,该软件包使用PUMA软件包的物理特性。使用这个MDS工具,您可以从任何氨基酸变异的线性序列中研究螺旋结构的形成。作为一个例子,通过在这些结构的分子动力学模拟程序中包含额外的力效应,考虑了所开发的从不同手性的线性苯丙氨酸(Phe)链(左L-Phe和右D-Phe)组装纳米管的算法的适用性。在MD运行过程中,对形成的纳米管的左右螺旋施加相同的作用,使体系形成α-螺旋结构。这项工作是在交互式模式下进行的,使用了许多附加程序,包括弹道分析仪程序MD (TAMD)。结果,确定了最适合从初始L-苯丙氨酸单体形成右手性D纳米管和从D-苯丙氨酸单体形成左手性L纳米管的模式。并将所得结果与其他具有不同手性的相似纳米管的模型数据和实验数据进行了比较。这完全符合分子结构手性符号的变化规律,具有复杂的层次结构。从d -单体组装左手性纳米管的分子动画可在http://lmd.impb.ru/Supplementary/PHE.avi免费获得。
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引用次数: 6
Dynamics of an Epidemic Model under the Influence of Environmental Stress 环境压力影响下流行病模型的动力学
Q3 Mathematics Pub Date : 2021-07-07 DOI: 10.17537/2021.16.201
Sangeeta Saha, G. Samanta
We have considered a compartmental epidemiological model with infectious disease to observe the influence of environmental stress on disease transmission. The proposed model is well-defined as the population at each compartment remains positive and bounded with time. Dynamical behaviour of the model is observed by the stability and bifurcation analysis at the equilibrium points. Also, numerical simulation supports the theoretical proofs and the result shows that the system undergoes a forward bifurcation around the disease-free equilibrium. Our results indicate that with the increase of environmental pollution, the overall infected population increases. Also, the disease transmission rate among the susceptible and stressed population from asymptomatically infected individuals plays a crucial role to make a system endemic. A corresponding optimal control problem has also been proposed to control the disease prevalence as well as to minimize the cost by choosing the vaccination policy before being infected and treatment policy to the infected as control variables. Numerical figures indicate that the vaccination provided to susceptible needs some time to reduce the disease transmission but the vaccination provided to stressed individuals works immediately after implementation. The treatment policy for symptomatically infected individuals works with a higher rate at an earlier stage but the intensity decreases with time. Simultaneous implementation of all control interventions is more useful to reduce the size of overall infective individuals and also to minimize the economic burden. Hence, this research clearly expresses the impact of environmental pollution (specifically the influence of environmental stress) on the disease transmission in the population.
为了观察环境胁迫对疾病传播的影响,我们考虑了传染病的区隔流行病学模型。所提出的模型定义良好,因为每个隔间的人口保持正值并随时间有界。通过稳定性分析和平衡点的分岔分析,观察了模型的动力学行为。数值模拟也支持了理论证明,结果表明系统在无病平衡点附近发生了前向分岔。结果表明,随着环境污染的加重,感染总人数增加。此外,易感人群和应激人群中无症状感染者的疾病传播率对系统流行起着至关重要的作用。并提出了相应的最优控制问题,通过选择感染前的疫苗接种政策和对感染者的治疗政策作为控制变量,在控制疾病流行的同时使成本最小化。数值表明,向易感人群提供疫苗接种需要一段时间才能减少疾病传播,而向应激人群提供疫苗接种在实施后立即起作用。对有症状感染者的治疗政策在早期阶段的效果较高,但强度随着时间的推移而降低。同时实施所有控制干预措施对于减少总体感染个体的规模和最大限度地减少经济负担更为有用。因此,本研究清楚地表达了环境污染(特别是环境应激的影响)对疾病在人群中的传播的影响。
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引用次数: 0
Direct Statistical Modeling of Spread of Epidemic Based On a Stage-Dependent Stochastic Model 基于阶段相关随机模型的流行病传播直接统计建模
Q3 Mathematics Pub Date : 2021-07-07 DOI: 10.17537/2021.16.169
K. Loginov, N. Pertsev
A stochastic stage-dependent model of spread of an epidemic in a certain region is presented. The model is written in the form of a continuous-discrete random process that takes into account the passage of individuals through various stages of an infectious disease. Within the framework of the model, the population of the region is represented in the form of cohorts of individuals, structured according to immunological, clinical, epidemiological and demographic criteria. All cohorts make up two blocks. Individuals belonging to the cohorts of the first block are considered indistinguishable within a fixed cohort and have the same type of parametric description. Individuals belonging to the cohorts of the second block differ from each other by the time of admission to a particular cohort and by the time of stay in this cohort. An algorithm for statistical modeling of the dynamics of cohorts of individuals based on the Monte Carlo method is developed. A numerical study of the dynamics of cohorts of individuals was conducted for sets of parameters reflecting different variants of transmission of infection between individuals.
提出了流行病在某一地区传播的随机阶段依赖模型。该模型以连续离散随机过程的形式编写,该过程考虑了个体通过传染病不同阶段的过程。在该模型的框架内,该区域的人口按照免疫、临床、流行病学和人口标准以个人队列的形式表示。所有小队组成两个街区。属于第一块队列的个体在固定队列中被认为是不可区分的,并且具有相同类型的参数描述。属于第二组队列的个体在进入特定队列的时间和在该队列中停留的时间方面彼此不同。提出了一种基于蒙特卡罗方法的个体群体动态统计建模算法。对个体队列动力学进行了数值研究,以反映个体之间感染传播的不同变体。
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引用次数: 4
Equilibrium Charge Distribution in a Finite Chain with a Trapping Site 具有捕获点的有限链中的平衡电荷分布
Q3 Mathematics Pub Date : 2021-06-06 DOI: 10.17537/2021.16.152
N. Fialko, M. Olshevets, V. Lakhno
The paper considers the problem of the distribution of a quantum particle in a classical one-dimensional lattice with a potential well. The cases of a rigid chain, a Holstein polaron model, and a polaron in a chain with temperature are investigated by direct modeling at fixed parameters. As is known, in the one-dimensional case, a particle is captured by an arbitrarily shallow potential well with an increase of the box size. In the case of a finite chain and finite temperatures, we have quite the opposite result, when a particle, being captured in a well in a short chain, turns into delocalized state with an increase in the chain length. These results may be helpful for further understanding of charge transfer in DNA, where oxoguanine can be considered as a potential well in the case of hole transfer when for excess electron transfer it is thymine dimer.
研究了具有势阱的经典一维晶格中量子粒子的分布问题。用固定参数直接建模的方法研究了刚性链、荷尔斯泰因极化子模型和带温度链中的极化子的情况。众所周知,在一维情况下,随着盒子尺寸的增大,粒子被任意浅的势阱捕获。在有限链和有限温度的情况下,我们得到了完全相反的结果,当一个粒子被捕获在一个短链的阱中,随着链长的增加而进入离域状态。这些结果可能有助于进一步理解DNA中的电荷转移,其中氧鸟嘌呤可以被认为是空穴转移情况下的潜在阱,而多余的电子转移是胸腺嘧啶二聚体。
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引用次数: 0
Study of SEIRD Adaptive-Compartmental Model of COVID-19 Epidemic Spread in Russian Federation Using Optimization Methods 基于优化方法的俄罗斯联邦新冠肺炎疫情传播SEIRD自适应区隔模型研究
Q3 Mathematics Pub Date : 2021-05-24 DOI: 10.17537/2021.16.136
S. Levashkin, S. Agapov, O. Zakharova, K. N. Ivanov, E. S. Kuzmina, V. Sokolovsky, A. S. Monasova, A. V. Vorobiev, D. N. Apeshin
A systemic approach to the study of a new multi-parameter model of the COVID-19 pandemic spread is proposed, which has the ultimate goal of optimizing the manage parameters of the model. The approach consists of two main parts: 1) an adaptive-compartmental model of the epidemic spread, which is a generalization of the classical SEIR model, and 2) a module for adjusting the parameters of this model from the epidemic data using intelligent optimization methods. Data for testing the proposed approach using the pandemic spread in some regions of the Russian Federation were collected on a daily basis from open sources during the first 130 days of the epidemic, starting in March 2020. For this, a so-called data farm was developed and implemented on a local server (an automated system for collecting, storing and preprocessing data from heterogeneous sources, which, in combination with optimization methods, allows most accurately tune the parameters of the model, thus turning it into an intelligent system to support management decisions). Among all model parameters used, the most important are the rate of infection transmission, the government actions and the population reaction.
提出了一种以优化模型管理参数为最终目标的新型COVID-19大流行传播多参数模型的系统研究方法。该方法主要由两部分组成:1)对经典SEIR模型进行推广的自适应区室模型;2)利用智能优化方法根据疫情数据调整模型参数的模块。从2020年3月开始,在疫情爆发的头130天内,每天从开放来源收集数据,以利用俄罗斯联邦一些地区的大流行传播来测试拟议的方法。为此,在本地服务器上开发并实现了一个所谓的数据场(用于收集、存储和预处理来自异构数据源的数据的自动化系统,它与优化方法相结合,可以最准确地调整模型的参数,从而将其转变为支持管理决策的智能系统)。在使用的所有模型参数中,最重要的是感染传播率、政府行为和人口反应。
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引用次数: 1
Molecular devices based on DNA 基于DNA的分子装置
Q3 Mathematics Pub Date : 2021-05-19 DOI: 10.17537/2021.16.115
V. Lakhno, A. V. Vinnikov
It is shown that DNA molecule can be used for construction of different electronic devices. The results of investigation of DNA conducting properties are presented. The method of DNA based nanowires is considered. It is shown that the conducting properties of DNA can be used for making electronic nanobiochips, which have advantages in comparison with optical one due to their miniaturization, execution speed, absence of marking and exactness. It is also demonstrated the possibility of memory and logic devices made from DNA.
结果表明,DNA分子可用于构建不同的电子器件。介绍了DNA导电性能的研究结果。研究了DNA纳米线的制备方法。研究表明,DNA的导电特性可用于制作电子纳米芯片,与光学芯片相比,电子纳米芯片具有小型化、执行速度快、不需要标记和精确等优点。这也证明了用DNA制造存储器和逻辑器件的可能性。
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引用次数: 2
Modifying the Models of Calcium Dynamics in Astrocytes by Ryanodine Release Ryanodine释放对星形胶质细胞钙动力学模型的修正
Q3 Mathematics Pub Date : 2021-05-15 DOI: 10.17537/2021.16.86
Y. Fritsler, S. Bartsev, O. Belozor, A. Shuvaev, A. Shuvaev
The influence of ryanodine channels on the cytosole Ca2+ dynamics was studied. We added the equations for ryanodine receptors and voltage-gated calcium channels into the original De Pitta et al. model of Ca2+. The derived model was shown to have significantly wider range of predictions: we derived the frequency of cytosole calcium spontaneous oscillations (which are absent in the original De Pitta et al. model) for various existing models of Ca2+ signalling in astrocytes. Particularly, the initial De Pitta et al. results can be converted to either Lavrentovich and Hemkin model or in the Dupont et al model predictions. The absence of the Ca2+ oscillations in astrocytes with the active ryanodine channels only was recently reported. This behaviour can be achieved in our model predictions for the certain values of parameters, which are supposedly responsible for the bifurcation landscape between the oscillatory and non-oscillatory dynamics of cytosol Ca2+ in astrocytes. We also investigated the interplay between the spontaneous and glutamate-triggered oscillations.
研究了ryanodine通道对胞底Ca2+动力学的影响。我们将ryanodine受体和电压门控钙通道的方程添加到原始De Pitta等人的Ca2+模型中。导出的模型被证明具有更广泛的预测范围:我们导出了星形胶质细胞中Ca2+信号传导的各种现有模型的胞底钙自发振荡的频率(在原始的De Pitta等模型中不存在)。特别是,De Pitta等人的最初结果可以转换为Lavrentovich和Hemkin模型,也可以转换为Dupont等人的模型预测。最近报道了星形胶质细胞中Ca2+振荡的缺失,这些细胞具有活跃的ryanodine通道。这种行为可以在我们对某些参数值的模型预测中实现,这些参数值被认为是星形胶质细胞中细胞质Ca2+振荡和非振荡动力学之间的分岔景观的原因。我们还研究了自发振荡和谷氨酸触发振荡之间的相互作用。
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引用次数: 0
Two-Component Model of Microalgae Growth in the Turbidostat 微藻在浊化池中生长的双组分模型
Q3 Mathematics Pub Date : 2021-05-15 DOI: 10.17537/2021.16.101
A. Lelekov, R. P. Trenkenshu
The paper focuses on the study of light influence mechanisms on microalgae culture growth in the turbidostat. The method of turbidostat culture provides the same light conditions for all cells, stabilization of their biochemical composition, as well as the constancy of all physicochemical factors of the environment. The main approaches and principles of modeling the microalgae culture growth are presented. Modern models are shown to be based on classical concepts of considering cell biomass as the sum of two or more compounds. The use of two-component models for microalgae is due to both photochemical and enzymatic processes of biosynthesis of cell structures from mineral substances due to the energy of high-potential forms of macroergs. The proposed mathematical model is represented by a system of two differential equations describing the synthesis of reserve biomass compounds at the expense of light and biosynthesis of structural components from reserve ones. The model takes into account that a part of the reserve compounds is spent on replenishing the pool of macroergs, and a part of the structural component can be converted into a reserve one. The rates of synthesis of structural and reserve forms of biomass are given by linear splines and expressed in terms of the reduced fluxes of the energy or plastic substrate. The model was verified on the experimental data of the chlorophyllostat culture Tetraselmis viridis. It is shown that the light curve of T. viridis is characterized by a double change in the limiting factor and can be divided into a region of metabolic, light limiting and a region of saturation. A decrease in the specific growth rate is related to a decrease in the efficiency of light energy conversion.
本文着重研究了光对浊化池中微藻培养生长的影响机制。浊化器培养方法为所有细胞提供相同的光照条件,稳定其生化成分,以及环境中所有物理化学因素的稳定性。介绍了微藻培养生长建模的主要方法和原理。现代模型显示是基于将细胞生物量视为两种或两种以上化合物的总和的经典概念。微藻双组分模型的使用是由于光化学和酶的生物合成过程从矿物质的细胞结构,由于高电位形式的巨藻的能量。所提出的数学模型由两个微分方程系统表示,描述了以光为代价的储备生物质化合物的合成和储备生物质结构成分的生物合成。该模型考虑了一部分储备化合物用于补充宏观资产池,一部分结构成分可以转化为储备成分。生物质的结构形式和储备形式的合成速率由线性样条给出,并以能量或塑料基质的还原通量表示。该模型以绿叶藻培养物绿叶藻的实验数据进行了验证。结果表明,绿颡鱼的光照曲线具有限制因子双重变化的特征,可分为代谢区、限光区和饱和区。比生长率的降低与光能转换效率的降低有关。
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引用次数: 5
An Investigation on Analytical Properties of Delayed Fractional Order HIV Model: A Case Study 时滞分数阶HIV模型解析性质的研究——以实例为例
Q3 Mathematics Pub Date : 2021-05-12 DOI: 10.17537/2021.16.57
M. Pitchaimani, A. Devi
In this manuscript, we design a fractional order delay differential equation model for HIV transmission with the implementation of three distinct therapies for three different infectious stages. We investigate the positivity of solutions, analyze the stability properties, followed by Hopf bifurcation analysis. To probe the parameters that expedite the spread of infection, uncertainty and sensitivity analysis were performed. The numerical review was carried out to substantiate our theoretical results. Our proposed model parameters have been calibrated to fit yearly data from Afghanistan, Australia, France, Italy, Netherlands and New Zealand.
在这篇论文中,我们设计了一个分数阶延迟微分方程模型,用于HIV传播,并针对三个不同的感染阶段实施三种不同的治疗方法。我们研究了解的正性,分析了稳定性,然后进行了Hopf分岔分析。为了探索加速感染传播的参数,进行了不确定性和敏感性分析。进行了数值复核以证实我们的理论结果。我们提出的模型参数已经过校准,以适应来自阿富汗、澳大利亚、法国、意大利、荷兰和新西兰的年度数据。
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引用次数: 2
A Fractional Epidemic Model with Mittag-Leffler Kernel for COVID-19 基于Mittag-Leffler核的COVID-19分数阶流行模型
Q3 Mathematics Pub Date : 2021-05-08 DOI: 10.17537/2021.16.39
Hassan Aghdaoui, M. Tilioua, K. Nisar, I. Khan
The aim is to explore a COVID-19 SEIR model involving Atangana-Baleanu Caputo type (ABC) fractional derivatives. Existence, uniqueness, positivity, and boundedness of the solutions for the model are established. Some stability results of the proposed system are also presented. Numerical simulations results obtained in this paper, according to the real data, show that the model is more suitable for the disease evolution.
目的是探索涉及Atangana-Baleanu Caputo型(ABC)分数衍生品的COVID-19 SEIR模型。建立了模型解的存在唯一性、正性和有界性。给出了系统的一些稳定性结果。本文的数值模拟结果表明,根据实际数据,该模型更适合于疾病的演变。
{"title":"A Fractional Epidemic Model with Mittag-Leffler Kernel for COVID-19","authors":"Hassan Aghdaoui, M. Tilioua, K. Nisar, I. Khan","doi":"10.17537/2021.16.39","DOIUrl":"https://doi.org/10.17537/2021.16.39","url":null,"abstract":"\u0000The aim is to explore a COVID-19 SEIR model involving Atangana-Baleanu Caputo type (ABC) fractional derivatives. Existence, uniqueness, positivity, and boundedness of the solutions for the model are established. Some stability results of the proposed system are also presented. Numerical simulations results obtained in this paper, according to the real data, show that the model is more suitable for the disease evolution. \u0000","PeriodicalId":53525,"journal":{"name":"Mathematical Biology and Bioinformatics","volume":"29 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73301705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 7
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Mathematical Biology and Bioinformatics
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