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Molecular Docking Analysis of Chloroquine and Hydroxychloroquine and Design of Anti SARS-CoV2 Protease 氯喹和羟氯喹的分子对接分析及抗 SARS-CoV2 蛋白酶的设计
Pub Date : 2020-05-14 DOI: 10.2139/ssrn.3601295
Abdul Usman, A. Uzairu, S. Uba, Gideon Adamu Shallangwa
In this present investigation, a structure-based docking design technique was explored in designing a novel derivative of chloroquine for the treatment and management of new COVID 19 disease. To achieve this, the molecular docking simulation method was used to investigate the level of chloroquine and hydroxychloroquine (Drugs presently under clinical trial) interactions on SARSCoV2 enzyme (a causative agent of COVID 19 disease). Chloroquine and hydroxychloroquine which has been debated as drugs for the treatment of COVID 19 were subjected to molecular docking analysis, and the binding energies generated were found to be -6.1kcal/mol and -6.8 kcal/mol respectively. These two high binding energies revealed the binding strength of these two compounds against the SARS-CoV2 protease. Moreover, novel 2-((4-((7-chloroquinolin-4 yl) amino)pentyl)((methylamino)methyl)amino) ethan-1-ol as an anti-SARS-CoV2 protease was designed through the structural modification of hydroxychloroquine. The binding energy of this drug candidate was found to be -6.9 kcal/mol. This novel drug was found to bind and form hydrogen bonding with the binding site of SARS-CoV2 protease through GLU166, GLY143, PHE140, ASN142 and HIS163 amino acids. With this binding energy, this new drug candidate could bind better to the human SARS-CoV2 protease’ binding site. This research provides a clue for other scientists on various ways of designing and identify the types of amino acids that may be responsible for protein action on SARS-CoV2. Funding: None to declare. Declaration of Interest: None to declare. Ethical: Not required.
本研究探索了一种基于结构的对接设计技术,以设计一种新型氯喹衍生物,用于治疗和控制新的 COVID 19 疾病。为此,我们采用分子对接模拟方法研究了氯喹和羟氯喹(目前正在进行临床试验的药物)与 SARSCoV2 酶(COVID 19 疾病的病原体)的相互作用水平。氯喹和羟氯喹作为治疗 COVID 19 的药物一直备受争议,我们对它们进行了分子对接分析,发现它们的结合能分别为 -6.1kcal/mol 和 -6.8 kcal/mol。这两个高结合能显示了这两种化合物与 SARS-CoV2 蛋白酶的结合强度。此外,通过对羟基氯喹进行结构改造,设计出了新型 2-((4-((7-氯喹啉-4 yl)氨基)戊基)((甲基氨基)甲基)氨基)乙-1-醇作为抗 SARS-CoV2 蛋白酶的药物。该候选药物的结合能为 -6.9 kcal/mol。研究发现,这种新药通过 GLU166、GLY143、PHE140、ASN142 和 HIS163 氨基酸与 SARS-CoV2 蛋白酶的结合位点结合并形成氢键。有了这种结合能,这种候选新药就能更好地与人类 SARS-CoV2 蛋白酶的结合位点结合。这项研究为其他科学家提供了设计和识别可能对 SARS-CoV2 蛋白起作用的氨基酸类型的各种方法的线索。 经费:无须声明。 利益声明:无利益关系声明。 伦理:不需要。
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引用次数: 0
Hydrogen Clustering in Bcc Metals: Atomic Origin and Strong Stress Anisotropy Bcc金属中的氢簇:原子起源和强应力各向异性
Pub Date : 2020-05-14 DOI: 10.2139/ssrn.3606817
J. Hou, Xiang-Shan Kong, X. Kong, Changsong Liu, Jun Song
Hydrogen (H) induced damage in metals has been a long-standing woe for many industrial applications. One form of such damage is linked to H clustering, for which the atomic origin remains contended, particularly for non-hydride forming metals. In this work, we systematically studied H clustering behavior in bcc metals represented by W, Fe, Mo, and Cr, combining first-principles calculations, atomistic and Monte Carlo simulations. H clustering has been shown to be energetically favorable, and can be strongly facilitated by anisotropic stress field, dominated by the tensile component along one of the crystalline directions. We showed that the stress effect can be well predicted by the continuum model based on H formation volume tensor, and that H clustering is thermodynamically possible at edge dislocations, evidenced by nanohydride formation at rather low levels of H concentration. Moreover, anisotropy in the stress effect is well reflected in nanohydride morphology around dislocations, with nanohydride growth occurring in the form of thin platelet structures that maximize one tension. In particular, the type edge dislocation, with the tensile component maximized, has been shown to be highly effective in facilitating H aggregation, thus expected to play an important role in H clustering in bcc metals, in close agreement with recent experimental observations. This work explicitly and quantitatively clarifies the anisotropic nature of stress effect on H energetics and H clustering behaviors, offering mechanistic insights critical towards understanding H-induced damages in metals.
氢(H)引起的金属损伤一直是许多工业应用的长期困扰。这种损伤的一种形式与氢聚集有关,其原子起源仍有争议,特别是对于非氢化物形成的金属。在这项工作中,我们系统地研究了以W, Fe, Mo和Cr为代表的bcc金属中的H聚类行为,结合第一性原理计算,原子和蒙特卡罗模拟。研究表明,各向异性应力场对H的聚类是有利的,并能强烈促进H的聚类,而各向异性应力场主要是沿晶体方向的拉伸分量。我们发现,基于H形成体积张量的连续统模型可以很好地预测应力效应,并且H聚集在边缘位错处是热力学上可能的,在相当低的H浓度下形成纳米氢化物证明了这一点。此外,应力效应的各向异性在位错周围的纳米氢化物形态中得到了很好的反映,纳米氢化物以薄片状结构的形式生长,最大化了一个张力。特别是,在拉伸分量最大化的情况下,型边位错在促进H聚集方面非常有效,因此有望在bcc金属中的H聚集中发挥重要作用,与最近的实验观察结果密切一致。这项工作明确和定量地阐明了应力对氢能量学和氢聚类行为的各向异性,为理解金属中氢引起的损伤提供了关键的机制见解。
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引用次数: 11
Effect of High Volume Fly Ash Concrete in Self-Curing Engineered Cementitious Composite (ECC) 大体积粉煤灰混凝土在自养护工程胶凝复合材料中的作用
Pub Date : 2020-05-13 DOI: 10.31224/osf.io/b53wx
Y. C, Joanna P.S
Engineered Cementitious Composites (ECC) is a special type of high performance fibre reinforced cementitious composite having uniquely high ductile and tensile properties. Reducing the usage of cement in ECC by using less energy intensive binders is a step in the attainment of sustainable development to reduce greenhouse gases. River sand is also becoming a scarce commodity and hence exploring alternatives to it has become important. This paper focuses on characterizing the mechanical properties of an Eco – friendly ECC with High Volume Fly Ash (HVFA) content, manufactured sand and Polyvinyl Alcohol (PVA) Fibre. Experiments were conducted for finding the mechanical properties of ECC by the influence of HVFA (60%, 70% & 80%) content, Self-curing Agent (Polyethylene Glycol 600) and Calcium Carbonate. The results show that the mechanical properties of HVFA-ECC having fly ash up to 70% are comparable with those of ECC without fly ash. Addition of CaCO3 and self-curing agent contributed for the early strength development and an alternative for water curing in HVFA-ECC.
工程胶凝复合材料(ECC)是一种特殊类型的高性能纤维增强胶凝复合材料,具有独特的高延展性和拉伸性能。通过使用更少的能源密集型粘合剂来减少ECC中水泥的使用是实现可持续发展以减少温室气体的一个步骤。河砂也正在成为一种稀缺商品,因此探索河砂的替代品变得非常重要。研究了高掺量粉煤灰(HVFA)、人造砂和聚乙烯醇(PVA)纤维的环保型ECC的力学性能。通过实验研究了HVFA (60%, 70% &80%)含量,自固化剂(聚乙二醇600)和碳酸钙。结果表明,粉煤灰掺量达到70%的HVFA-ECC的力学性能与不掺粉煤灰的ECC相当。CaCO3和自固化剂的加入有助于HVFA-ECC的早期强度发展,并可替代水固化。
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引用次数: 3
Performance Improvement of OCDMA System with Single Photodiode Detection Technique 用单光电二极管检测技术改进OCDMA系统的性能
Pub Date : 2020-05-13 DOI: 10.2139/ssrn.3599873
Swati, Ashim Shahi
At present, the OCDMA has gaining so much of popularity due to increase in demand of high speed and huge capacity of handling data traffic. OCDMA network provide high level of data security from one end to another end. Through OCDMA, the number of user can access the data simultaneously without any occurrence of collision. At receiving end there are number of detection scheme that are used to retrieve the original data but due to some data degradation factors the exact amount of data cannot be retrieved at receiving end. Thus to come over these limiting factors i.e. Multiple Access Interference and noise effects in OCDMA system, detection scheme called single Photodiode detection(SPD) technique with 1Gbps of data rate is simulated via Optisystem version 13.0. The effect of attenuation, dispersion both considered into the system. The performance of SPD based OCDMA network is characterised on the basis of BER, Q factor and number of photodiodes used. The simulated model provides better Quality factor and minimum BER which is useful for good communication occurrence. SPD having minimum BER of 1.29597× 10-43 and Quality factor 15 as in comparison to complementary detection technique provides better quality factor and reduces the bit error rate of signal.
目前,由于对高速和大容量数据流量的需求不断增加,OCDMA得到了广泛的应用。OCDMA网络从一端到另一端提供了高水平的数据安全性。通过OCDMA,多个用户可以同时访问数据而不会发生冲突。在接收端有许多检测方案用于检索原始数据,但由于一些数据退化因素,无法在接收端检索到准确的数据量。因此,为了克服OCDMA系统中的多址干扰和噪声影响等限制因素,通过Optisystem version 13.0对数据速率为1Gbps的单光电二极管检测(SPD)技术进行了仿真。衰减、色散的影响都考虑到系统中。利用误码率、Q因子和光电二极管的数量来表征基于SPD的OCDMA网络的性能。仿真模型提供了更好的质量因子和最小的误码率,有助于实现良好的通信效果。与互补检测技术相比,最小误码率为1.29597× 10-43,品质因数为15的SPD提供了更好的品质因数,降低了信号的误码率。
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引用次数: 0
Growth Mechanisms of Faceted Al 3Fe Intermetallic Revealed by High-Speed Synchrotron X-Ray Quantification 高速同步加速器x射线定量揭示面形Al - 3Fe金属间化合物生长机理
Pub Date : 2020-05-06 DOI: 10.2139/ssrn.3582174
Zihan Song, O. Magdysyuk, Lei Tang, T. Sparks, B. Cai
High-speed synchrotron tomography was used to investigate the nucleation and growth dynamics of Al3Fe intermetallic during solidification of an Al-5wt%Fe alloy, providing new insights into its formation mechanisms. The majority of Al3Fe intermetallics nucleated at the surface oxide of the specimen and a few nucleated at Al3Fe phase. Al3Fe crystals grew into a variety of shapes, including platelet, stepped and bended, which can be attributed to the crystal structure of this compound and its susceptibility to twinning. Hole-like defects filled with aluminium melt were observed within the intermetallics. Large Al3Fe crystals imaged after deep etching were shown to be made of small crystal subunits. Based on this observation, tiling of precusor subunits was proposed to explain the formation of the Al3Fe intermetialic. These insights are not only vital for the development of crystal growth models but aslo valuable to aluminium alloys recycling industries.
采用高速同步断层扫描技术研究了Al-5wt%Fe合金凝固过程中Al3Fe金属间化合物的形核和生长动力学,为其形成机制提供了新的认识。大部分Al3Fe金属间化合物在试样表面氧化物处形核,少数在Al3Fe相处形核。Al3Fe晶体生长成多种形状,包括血小板、阶梯状和弯曲状,这可归因于该化合物的晶体结构及其对孪晶的敏感性。在金属间化合物内部发现了由铝熔体填充的孔洞状缺陷。深刻蚀后的大Al3Fe晶体成像显示是由小晶体亚基组成的。在此基础上,提出了用前体亚基铺层来解释Al3Fe间质的形成。这些见解不仅对晶体生长模型的发展至关重要,而且对铝合金回收工业也很有价值。
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引用次数: 0
Patents for NLP Software: An Empirical Review NLP软件专利:实证回顾
Pub Date : 2020-05-06 DOI: 10.2139/ssrn.3594515
Brian Haney
Natural language processing (NLP) patents are one of the fastest growing niche segments in the technology patent marketplace. NLP technologies power the latest in Artificial Intelligence (AI) applications. For example, NLP technology supports Apple’s Siri, Amazon’s Alexa, and Facebook’s friend recommendation system. Yet, while the literature on software patents is visibly scaling – the literature specifically focused on NLP patents is non-existent. This Article draws on a growing body of computational linguistics, intellectual property, and technology law scholarship to provide novel NLP patent analysis and critique. Further, this Article contributes the first empirical NLP patent review, including novel software descriptions, market modeling, and legal analysis relating to patent claims. First, this Article discusses the two main technical approaches to developing NLP software. Second, this Article models an evolving NLP patent dataset, offering economic insights, legal claims analysis, and patent valuation strategies.
自然语言处理(NLP)专利是技术专利市场中增长最快的细分市场之一。NLP技术为最新的人工智能(AI)应用提供了动力。例如,NLP技术支持苹果的Siri、亚马逊的Alexa和Facebook的好友推荐系统。然而,虽然关于软件专利的文献正在明显扩大,但专门关注NLP专利的文献却不存在。本文借鉴了越来越多的计算语言学、知识产权和技术法律奖学金,提供了新颖的NLP专利分析和批评。此外,本文还贡献了第一个实证NLP专利审查,包括新颖的软件描述、市场建模和与专利权利要求相关的法律分析。首先,本文讨论了开发NLP软件的两种主要技术方法。其次,本文对一个不断发展的NLP专利数据集进行建模,提供经济见解、法律权利要求分析和专利估值策略。
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引用次数: 1
Neural Networks and Value at Risk 神经网络与风险价值
Pub Date : 2020-05-04 DOI: 10.2139/ssrn.3591996
Alexander Arimond, Damian Borth, Andreas G. F. Hoepner, M. Klawunn, S. Weisheit
Utilizing a generative regime switching framework, we perform Monte-Carlo simulations of asset returns for Value at Risk threshold estimation. Using equity markets and long term bonds as test assets in the global, US, Euro area and UK setting over an up to 1,250 weeks sample horizon ending in August 2018, we investigate neural networks along three design steps relating (i) to the initialization of the neural network, (ii) its incentive function according to which it has been trained and (iii) the amount of data we feed. First, we compare neural networks with random seeding with networks that are initialized via estimations from the best-established model (i.e. the Hidden Markov). We find latter to outperform in terms of the frequency of VaR breaches (i.e. the realized return falling short of the estimated VaR threshold). Second, we balance the incentive structure of the loss function of our networks by adding a second objective to the training instructions so that the neural networks optimize for accuracy while also aiming to stay in empirically realistic regime distributions (i.e. bull vs. bear market frequencies). In particular this design feature enables the balanced incentive recurrent neural network (RNN) to outperform the single incentive RNN as well as any other neural network or established approach by statistically and economically significant levels. Third, we half our training data set of 2,000 days. We find our networks when fed with substantially less data (i.e. 1,000 days) to perform significantly worse which highlights a crucial weakness of neural networks in their dependence on very large data sets ...
利用生成机制切换框架,我们对风险值阈值估计的资产回报进行蒙特卡罗模拟。我们使用股票市场和长期债券作为全球、美国、欧元区和英国的测试资产,在2018年8月结束的长达1,250周的样本范围内,我们沿着三个设计步骤研究神经网络,这些步骤涉及(i)神经网络的初始化,(ii)神经网络的激励函数,以及(iii)我们提供的数据量。首先,我们将随机播种的神经网络与通过最佳建立模型(即隐马尔可夫)估计初始化的网络进行比较。我们发现后者在VaR突破的频率(即实现回报低于估计的VaR阈值)方面表现优于后者。其次,我们通过在训练指令中添加第二个目标来平衡网络损失函数的激励结构,以便神经网络在优化准确性的同时,也致力于保持经验上现实的状态分布(即牛市与熊市频率)。特别是,这种设计特征使平衡激励递归神经网络(RNN)在统计和经济显著水平上优于单一激励RNN以及任何其他神经网络或既定方法。第三,我们将2000天的训练数据集减半。我们发现,当我们的网络使用的数据少得多(即1000天)时,其表现明显更差,这凸显了神经网络依赖于非常大的数据集的一个关键弱点……
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引用次数: 7
Deep Learning Approach To Face Conditioning Using Invertible Conditional Generative Adversarial Networks (ICGAN) 基于可逆条件生成对抗网络(ICGAN)的人脸条件反射深度学习方法
Pub Date : 2020-05-01 DOI: 10.2139/ssrn.3670849
Mr. Utpal Shrivastava, Dr. Vikas Thada, Amit Kumar, M. Garach, Adit Paliwal
We propose another system for evaluating generative models by means of an ill-disposed process, in which we at the same time train two models: a generative model G that catches the information conveyance, and a discriminative model D that gauges the likelihood that an example originated from the preparation information as opposed to G. The preparation strategy for G is to expand the likelihood of D committing an error. This system compares to a mini max two-player game. In the space of discretionary capacities G and D, an interesting arrangement exists, with G recuperating the preparation information conveyance and D equivalent to 1/2 all over the place. For the situation where G and D are characterized by multi-layer perceptions, the whole framework can be prepared with back propagation. There is no requirement for any Markov chains or unrolled estimated deduction systems during either preparing or age of tests. Investigations illustrate the capability of the system through subjective and quantitative assessment of the produced tests.
我们提出了另一个系统,通过一个不恰当处理过程来评估生成模型,我们同时训练两个模型:一个捕获信息传递的生成模型G和一个判别模型D,它衡量一个例子来自与G相反的准备信息的可能性。G的准备策略是扩大D犯错误的可能性。这个系统相当于一个迷你的双人游戏。在自由裁量能力G和D的空间中,存在一种有趣的安排,G恢复准备信息传递,D相当于1/2。对于G和D具有多层感知特征的情况,可以通过反向传播制备整个框架。在准备或测试期间,不需要任何马尔可夫链或展开的估计演绎系统。调查通过对所产生的测试进行主观和定量评估来说明系统的能力。
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引用次数: 0
Collaborative Load Balancing and Effective Channel Allocation for Cluster-Based MANETs 基于集群的manet协同负载均衡与有效信道分配
Pub Date : 2020-05-01 DOI: 10.21276/ijircst.2020.8.3.33
S. Gehlot, Dr. Meenu Vijarania, Swati Gupta
Mobile ad hoc network is a wireless network group of mobile devices having no infrastructure. Load balancing is an important problem in such networks due to dynamic topology of the nodes. Many protocols are developed to improve the bandwidth, energy efficiency and throughput of these networks. With the increasing use of MANETs they are evolving wit use of applications and for non- uniform load distribution it’s difficult to manage the load. Load balancing provides a single internet service from multiple servers as a commonly used application. Multi-casting support at the link layer is essential for the efficient use of network resources. system propose a light weight dynamic channel allocation scheme for MANET. The system compares two algorithms DCA -TRACE and CMH-T RACE to provide support for non-uniform load distributions and propose CDCA-TRACE. It increases the number of source nodes and reduce the number of collisions, energy consumption and average absolute IPDV drastically.
移动自组织网络是一组没有基础设施的移动设备的无线网络。由于节点拓扑结构的动态性,负载均衡成为网络中的一个重要问题。为了提高这些网络的带宽、能源效率和吞吐量,开发了许多协议。随着manet应用的不断增加,它们也随着应用的发展而不断发展,但由于负载分布不均匀,使得负载管理变得困难。负载平衡作为一种常用的应用程序,提供来自多个服务器的单个internet服务。链路层的多播支持对于有效利用网络资源至关重要。系统提出了一种轻量级的MANET动态信道分配方案。通过对DCA-TRACE和CMH-T RACE两种算法的比较,提出了支持非均匀负载分布的CDCA-TRACE算法。它增加了源节点的数量,大大减少了碰撞次数、能量消耗和平均绝对IPDV。
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引用次数: 0
Effects of Two Modes of Computer Assisted Instruction on Pupils’ Achievement and Retention in English Language Spelling in Niger State- Nigeria 两种计算机辅助教学模式对尼日尔州小学生英语拼写成绩和记忆的影响
Pub Date : 2020-05-01 DOI: 10.21276/ijircst.2020.8.3.35
Aniah Anthony, Sani Shahid Anka
The study investigated the effects of two modes of Computer Assisted Tutorial, Drill and Practice Instructional packages (CAI) on Pupils Achievement and Retention in English Language Spelling in Niger State. Findings show that CAI Tutorial, drill and practice packages mode strategy of instruction enhanced achievement and retention of English language spelling. The study adopted quasi–experimental design. Purposive sampling was used to select six schools from the seven educational zones in Niger State. The study sample comprised of 87 males and 93 females. Experimental groups were taught with CAI Tutorial, Drill and Practice packages while Control group was taught with lecture method. Six research questions and six hypotheses guided the study. English Language Achievement Test (ELAT) was used for data collection. The CAI packages and ELAT were face validated by experts while the reliability was established using Kuder Richardson (KR 20) analysis and the reliability coefficient was found to be r = 0.74. Mean and standard deviation were used to analyze the research questions while analysis of covariance (ANCOVA) was used in the testing of the hypotheses. It is recommended that, curriculum planners should infuse CAI packages into English language programmes so that primary school teachers’ can use it to teach English language concepts.
本研究调查了计算机辅助教学、操练和实践教学包(CAI)两种模式对尼日尔州小学生英语拼写成绩和记忆的影响。研究结果表明,CAI教程、操练和练习包教学模式策略提高了英语语言拼写的成绩和记忆。本研究采用准实验设计。目的抽样从尼日尔州的七个教育区中选择了六所学校。研究样本包括87名男性和93名女性。实验组采用CAI Tutorial、Drill、Practice教学包进行教学,对照组采用授课法进行教学。六个研究问题和六个假设指导了这项研究。采用英语语言能力测试(ELAT)进行数据收集。CAI软件包和ELAT经专家当面验证,采用Kuder Richardson (KR 20)分析建立信度,信度系数r = 0.74。采用均数和标准差分析研究问题,采用协方差分析(ANCOVA)检验假设。建议课程策划者将CAI软件包融入到英语课程中,使小学教师能够使用它来教授英语语言概念。
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引用次数: 3
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