Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

In Vivo Albumin-Binding of a C-Functionalized Cyclam Platform for 64Cu-PET/CT Imaging in Breast Cancer Model

An improved glucose-chelator-albumin bioconjugate (GluCAB) derivative, GluCAB-2^Mal, has been synthesized and studied for in vivo ⁶⁴Cu-PET/CT imaging in breast cancer mice models together with its first-generation analogue GluCAB-1^Mal. The radioligand works on the principle of tumor targeting through the enhanced permeability and retention (EPR) effect with a supportive role played by glucose metabolism. [⁶⁴Cu]Cu-GluCAB-2^Mal (99 % RCP) exhibited high serum stability with immediate binding to serum proteins. In vivo experiments for comparison between tumor targeting of [⁶⁴Cu]Cu-GluCAB-2^Mal and previous-generation [⁶⁴Cu]Cu-GluCAB-1^Mal encompassed microPET/CT imaging and biodistribution analysis in an allograft E0771 breast cancer mouse model. Tumor uptake of [⁶⁴Cu]Cu-GluCAB-2^Mal was clearly evident with twice as much accumulation as compared to its predecessor and a tumor/muscle ratio of up to 5 after 24 h. Further comparison indicated a decrease in liver accumulation for [⁶⁴Cu]Cu-Glu-CAB-2^Mal.     

Analysis of Temperature Effect in Quadruple Gate Nano-scale FinFET

Silicon - Quadruple gate FinFET is a promising candidate among other multi-gate MOS devices due to it’s better scalability and higher short channel effect suppression capability in advanced...     

Authenticity green coffee bean species and geographical origin using near-infrared spectroscopy combined with chemometrics

To prevent the adulteration of agricultural resources and provide a solution to enhance the green coffee bean supply chain, authentication using the near-infrared spectroscopy (NIRS) technique was investigated. Partial least square with discrimination analysis (PLS-DA) models combined with various preprocessing methods were built from NIR spectra of 153 Vietnamese green coffee samples. The model combined with the standard normal variate and the first order of derivative yielded excellent performance in predicting coffee species with the error cross-validation of 0.0261. PLS-DA model of mean centre and first-order derivative spectra also yielded good performance in verifying geographical indication of green coffee with the error of 0.0656. By contrast, the predicting abilities of post-harvest methods were poor. The overall results showed a high potential of the NIRS in online authentication practices.     

电磁脉冲辐射波模拟器双锥-平面线栅天线场分布规律

双锥-平面线栅结构的水平极化辐射波天线对辐射场半宽影响较小且架设方便、易于维护，掌握该型天线场分布规律是确定模拟器场均匀区、开展电磁脉冲效应实验的前提。利用天线理论研究双锥-平面线栅天线的场分布规律，结合数值模拟和实际天线试验对理论分析结果进行验证。结果表明：在天线结构和激励电压确定的条件下，双锥中心正下方辐射电场极化分量仅与测点到源的距离相关，二者呈反比；Oxz平面内以双锥中心为圆心的圆弧上任意一点辐射电场极化分量的幅值相等，并在同一时刻达到峰值；Oxz平面内同一水平线上的测点总辐射场幅值相等，方向沿测点所在圆弧的切线方向；各辐射场分量关于Oxz平面和Oyz平面对称分布；对于实际模拟器，地面反射会使辐射场波形下降沿陡降，导致地面附近辐射场半宽变小；线栅极板会影响附近的场分布，且极板外侧4个角点处的反射相对较强，其他位置辐射场分布与理论分析一致。     

Dual effect synergistically triggered Ce:(Y,Tb)3(Al,Mn)5O12 transparent ceramics enabling a high color-rendering index and excellent thermal stability for white LEDs

Ce:Y₃Al₅O₁₂ transparent ceramics (TCs) with appropriate emission light proportion and high thermal stability are significant to construct white light emitting diode devices with excellent chromaticity parameters. In this work, strategies of controlling crystal-field splitting around Ce³⁺ ion and doping orange-red emitting ion, were adopted to fabricate Ce:(Y,Tb)₃(Al,Mn)₅O₁₂ TCs via vacuum sintering technique. Notably, 85.4 % of the room-temperature luminescence intensity of the TC was retained at 150 °C, and the color rendering index was as high as 79.8. Furthermore, a 12 nm red shift and a 16.2 % increase of full width at half maximum were achieved owing to the synergistic effects of Tb³⁺ and Mn²⁺ ions. By combining TCs with a 460 nm blue chip, a warm white light with a low correlated color temperature of 4155 K was acquired. Meanwhile, the action mechanism of Tb³⁺ ion and the energy transfer between Ce³⁺ and Mn²⁺ ions were verified in prepared TCs.     

Macroscopic and Microscopic Structures of Cesium Lead Iodide Perovskite from Atomistic Simulations

A first‐principles‐based effective Hamiltonian is developed and employed to investigate finite‐temperature structural properties of a prototype of perovskite halides, that is CsPbI₃. Such simulations, when using first‐principles‐extracted coefficients, successfully reproduce the existence of an orthorhombic Pnma state and its iodine octahedral tilting angles around room temperature. However, they also yield a direct transformation from Pnma to cubic $Pm\overline{3}m$ upon heating, unlike measurements that reported the occurrence of an intermediate long‐range‐tilted tetragonal P4/mbm phase in‐between the orthorhombic and cubic phases. Such disagreement, which may cast some doubts about the extent to which first‐principle methods can be trusted to mimic hybrid perovskites, can be resolved by “only” changing one short‐range tilting parameter in the whole set of effective Hamiltonian coefficients. In such a case, some reasonable values of this specific parameter result in the predictions that i) the intermediate P4/mbm state originates from fluctuations over many different tilted states; and ii) the cubic $Pm\overline{3}m$ phase is highly locally distorted and develops strong transverse antiphase correlation between first‐nearest neighbor iodine octahedral tiltings, before undergoing a phase transition to P4/mbm under cooling.     

Inverse identification of constitutive parameters from heat source fields: A local approach applied to hyperelasticity

In this paper, a new inverse identification method of constitutive parameters is developed from full kinematic and thermal field measurements. It consists in reconstructing the heat source field from two different approaches by using the heat diffusion equation. The first one requires the temperature field measurement and the value of the thermophysical parameters. The second one is based on the kinematic field measurement and the choice of a thermo-hyperelastic model that contains the parameters to be identified. The identification is carried out at the local scale, ie, at any point of the heat source field, without using the boundary conditions. In the present work, the method is applied to the challenging case of hyperelasticity from a heterogeneous test. Due to large deformations undergone by the rubber specimen tested, a motion compensation technique is developed to plot the kinematic and the thermal fields at the same points before reconstructing the heterogeneous heat source field. In the present case, the constitutive parameter of the Neo-Hookean model has been identified, and its distribution has been characterized with respect to the strain state at the surface of a cross-shaped specimen.     

基于词法特征的恶意域名快速检测算法

针对互联网中恶意域名攻击事件频发，现有域名检测方法实时性不强的问题，提出一种基于词法特征的恶意域名快速检测算法。该算法根据恶意域名的特点，首先将所有待测域名按照长度进行正则化处理后赋予权值；然后利用聚类算法将待测域名划分成多个小组，并利用改进的堆排序算法按照组内权值总和计算各域名小组优先级，根据优先级降序依次计算各域名小组中每一域名与黑名单上域名之间的编辑距离；最后依据编辑距离值快速判定恶意域名。算法运行结果表明，基于词法特征的恶意域名快速检测算法与单一使用域名语义和单一使用域名词法的恶意域名检测算法相比，准确率分别提高1.7%与2.5%，检测速率分别提高13.9%与6.8%，具有更高的准确率和实时性。     

生产过程质量不合格品系统(IQS)方案建模及优化

针对不合格品的高效处置、数据的有效分析对企业质量控制具有深远的意义,其是装备制造领域质量管理研究的重点。文章以SAP接口二次开发、IQS流程建模、数据库建立、系统实用价值等方面展开详细论述,确保质量信息可追溯分析。