In Situ Detection of Particle Aggregation on Electrode Surfaces

Partially blocked electrodes (PBEs) are important; many applications use non‐conductive nanoparticles (NPs) to introduce new electrode functionalities. As aggregation is a problem in NP immobilization, developing an in situ method to detect aggregation is vital to characterise such modified electrodes. We present chronoamperometry as a method for detection of NP surface aggregation and semi‐quantitative sizing of the formed aggregates, based on the diffusion limited current measured at PBEs as compared with the values calculated numerically for different blocking feature sizes. In contrast to voltammetry, no approximations on electrode kinetics are needed, making chronoamperometry a more general and reliable method. Sizing is shown for two modification methods. Upon drop casting, significant aggregation is observed, while it is minimized in electrophoretic NP deposition. The aggregate sizes determined are in semi‐quantitative agreement with ex situ microscopic analysis of the PBEs.     

Coupling of CFD Simulations and Population Balance Modeling to Predict Brownian Coagulation in an Emulsion Polymerization Reactor

In this study a framework consisting of a computational fluid dynamics simulation coupled to a population balance model for the modeling of emulsion polymerizations is proposed. The combined approach is used to understand the impact of changing length and time scales, as well as mixing conditions on the particle size distribution (PSD) of a polymer latex under different conditions. It is shown that the effect of agitation rate can have a profound impact on the distribution of ionic species in the reactor, and thus on the evolution of the PSD.

     

Disruption of redox catalytic functions of peroxiredoxin-thioredoxin complex in Mycobacterium tuberculosis H37Rv using small interface binding molecules

Mycobacterium tuberculosis has distinctive ability to detoxify various microbicidal superoxides and hydroperoxides via a redox catalytic cycle involving thiol reductants of peroxiredoxin (Prx) and thioredoxin (Trx) systems which has conferred on it resistance against oxidative killing and survivability within host. We have used computational approach to disrupt catalytic functions of Prx-Trx complex which can possibly render the pathogen vulnerable to oxidative killing in the host. Using protein–protein docking method, we have successfully constructed the Prx-Trx complex. Statistics of interface region revealed contact area of each monomer less than 1500 Å² and enriched in polar amino acids indicating transient interaction between Prx and Trx. We have identified ZINC40139449 as a potent interface binding molecule through virtual screening of drug-like compounds from ZINC database. Molecular dynamics (MD) simulation studies showed differences in structural properties of Prx-Trx complex both in apo and ligand bound states with regard to root mean square deviation (RMSD), radius of gyration (Rg), root mean square fluctuations (RMSF), solvent accessible surface area (SASA) and number of hydrogen bonds (NHBs). Interestingly, we found stability of two conserved catalytic residues Cys61 and Cys174 of Prx and conserved catalytic motif, WCXXC of Trx upon binding of ZINC40139449. The time dependent displacement study reveals that the compound is quite stable in the interface binding region till 30 ns of MD simulation. The structural properties were further validated by principal component analysis (PCA). We report ZINC40139449 as promising lead which can be further evaluated by in vitro or in vivo enzyme inhibition assays.     

Discovery of potential inhibitor against human acetylcholinesterase: a molecular docking and molecular dynamics investigation

Alzheimer’s disease (AD) is a progressive neurodegenerative disease of central nervous system among elderly people. Human acetylcholinesterase (hAChE), an important enzyme in neuronal signaling, is responsible for the degradation of acetylcholine which in turn prevents the post synaptic signal transmissions. hAChE has been an attractive target of drug discovery for the search of therapeutics against AD. In the recent past hAChE has become hot target for the investigation of new potential therapeutics. We performed virtual screening of entire database against hAChE. Further, the extra precision molecular docking was carried out to refine the docking results and the best complex was passed for molecular dynamics simulations in order of understanding the hAChE dynamics and its behavior in complex with the ligand which corroborate the outcomes of virtual screening. This also provides binding free energy data that establishes the ligands efficiency for inhibiting hAChE. The computational findings discussed in this paper provide initial information of inhibitory effects of ligand, (drugbank entry DB00983), over hAChE.     

Quenching phenomenon of a time‐fractional diffusion equation with singular source term

In this paper, a time‐fractional diffusion equation with singular source term is considered. The Caputo fractional derivative with order 0<α ?1 is applied to the temporal variable. Under specific initial and boundary conditions, we find that the time‐fractional diffusion equation presents quenching solution that is not globally well‐defined as time goes to infinity. The quenching time is estimated by using the eigenfunction of linear fractional diffusion equation. Moreover, by implementing a finite difference scheme, we give some numerical simulations to demonstrate the theoretical analysis. Copyright © 2017 John Wiley & Sons, Ltd.     

基于Delaunay三角剖分的地表平均温度模拟

利用Delaunay三角网对目标区域进行剖分,在对地表温度进行高度插值后,运用二重积分的思想建立了基于Delaunayr三角剖分的地表平均温度测量模型.同时以南极地表平均温度的测量为例,将67个自动气象地表台站、46个气象地表台站以及56个高空气象观测站的加权平均温度与地表平均温度的数据进行分析,得到南极2015全年地表平均温度均在-8℃以下,最低温约为-20℃,符合南极大陆地表温度的实际情况.     

不同类型专利对经济增长影响的实证研究

文章考察三种不同类型专利对经济增长的影响,结合广东省1985-2014年最新数据,通过Matlab、Excel软件对数据进行图像模拟,并根据函数理论、计量经济学理论,创造性地构建一种多元非线性计量模型。进一步地,运用所得模型进行实证分析,结果显示发明专利在经济增长中产生的影响远大于实用新型专利和外观设计专利,论证了原创性创新在现阶段广东省经济转型升级中的核心作用。     

基于个体仿真的机场安检系统优化研究

建立了安检流程的网络流模型,模型中包含了不稳定的乘客到达情形、嫌疑乘客以及反馈机制。分析了安检过程中的瓶颈所在,并给出了相应的优化方案,包括整个安检过程的通行规则,A区和B区内部预检节点与普通节点的适当比例等。仿真结果显示,为了充分利用安检资源并兼顾预检乘客的利益,通行规则应采用连通方案。依照统计数据中计算出的各种参数,在A区预检节点和普通节点比例设置为2∶2,B区预检节点和普通节点比例设置为3∶5的情况下,旅客平均等待时间最短,等待时间的标准差也最小,同时高峰期的通行量也相对较优。进一步分析了不同的文化背景及机场情况。对于美国人和瑞士人,通过改变预检乘客的选择概率来满足他们不同的行为偏好。仿真结果说明,预检乘客选择哪类节点进行安检对平均等待时间、等待时间的标准差和高峰期通行量的影响不大。分析了插队情形,插队对平均等待时间和高峰期通行量几乎没有影响,但当插队比例非常大时,旅客等待时间标准差会增加,影响乘客到达的准确性。最后,针对具体情况提出了一些合理的建议,并给出了进一步的研究计划。     

Evidence for Multiple Binding Modes in the Initial Contact Between SARS-CoV-2 Spike S1 Protein and Cell Surface Glycans**

Infection of host cells by SARS-CoV-2 begins with recognition by the virus S (spike) protein of cell surface heparan sulfate (HS), tethering the virus to the extracellular matrix environment, and causing the subunit S1-RBD to undergo a conformational change into the ‘open’ conformation. These two events promote the binding of S1-RBD to the angiotensin converting enzyme 2 (ACE2) receptor, a preliminary step toward viral-cell membrane fusion. Combining ligand-based NMR spectroscopy with molecular dynamics, oligosaccharide analogues were used to explore the interactions between S1-RBD of SARS CoV-2 and HS, revealing several low-specificity binding modes and previously unidentified potential sites for the binding of extended HS polysaccharide chains. The evidence for multiple binding modes also suggest that highly specific inhibitors will not be optimal against protein S but, rather, diverse HS-based structures, characterized by high affinity and including multi-valent compounds, may be required.