Performance analysis of multiple‐input multiple‐output relay networks based impulse radio ultra‐wideband

In this paper, we study the performance of time hopping pulse position modulation for impulse radio ultra‐wideband. We consider relay network applying decode‐and‐forward protocol. The channels between nodes adopt the IEEE 802.15.4a norms. The bit error rate performance is analyzed considering the effect of interference. Our results show significant improvement due to the diversity gain provided by the relay nodes. However, the performance is limited when multiple access interference (MAI) is present. To combat the MAI effect and further improve the detection reliability, we propose to use antenna selection at the relay. The relay receiver is assumed to be equipped with multiple antennas, and only the best antenna is selected. This is shown to improve the performance in the presence of MAI and improve the diversity gain.Copyright © 2013 John Wiley & Sons, Ltd.     

利用三维虚拟技术突破物质结构教学*——从演示型工具到探索型工具的转变

针对物质结构教学的抽象性,开发了一套基于三维虚拟技术的物质结构教学软件,可对结构模型进行旋转、平移、缩放、切割、镜像、插入或删除原子(团)及启停预先设置的动画等操作,强大的交互功能不仅能对分子或晶体结构如构造异构、立体异构、晶体的堆积方式、晶胞的划分、配位数、晶体结构中的空隙及空间利用率等问题进行效果极佳的可视化教学,另一方面,通过对B₁₂与C₆₀分子空间构型转变的探究揭示数学构型的重要性,通过对六方晶胞占有原子个数的探究修正晶胞模型,通过对金属晶体的4种基本堆积方式成因的探究提出“半密置层”概念来完善紧密堆积规律等案例,展示出三维虚拟技术在微观结构探索发现方面的巨大潜力。     

Diffusiophoresis in suspensions of highly charged soft particles

Diffusiophoresis phenomenon of aoft particles suspended in binary electrolyte solutions is explored theoretically in this study based on the spherical cell model, focusing on the chemiphoresis component in absence of diffusion potential. Both the electrostatic and hydrodynamic aspects of the boundary confinement, or steric effect, due to the presence of neighboring particles are examined extensively under various electrokinetic conditions. Significant local extrema are found in mobility profiles expressed as functions of the Debye length in general, synchronized with the strength of the motion-inducing double layer polarization. Moreover, a seemingly peculiar phenomenon is observed that the soft particles may move faster in more concentrated suspensions. The competition between the simultaneous enhancement of the motion-inducing electric driving force and the motion-retarding hydrodynamic drag force from the boundary confinement effect of the neighboring particles is found to be responsible for it. The above findings are also demonstrated experimentally in a very recent study on the diffusiophoretic motion of soft particles through porous collagen hydrogels. The results presented here are useful in various practical applications of soft particles like drug delivery.     

Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease

The 3CL-Protease appears to be a very promising medicinal target to develop anti-SARS-CoV-2 agents. The availability of resolved structures allows structure-based computational approaches to be carried out even though the lack of known inhibitors prevents a proper validation of the performed simulations. The innovative idea of the study is to exploit known inhibitors of SARS-CoV 3CL-Pro as a training set to perform and validate multiple virtual screening campaigns. Docking simulations using four different programs (Fred, Glide, LiGen, and PLANTS) were performed investigating the role of both multiple binding modes (by binding space) and multiple isomers/states (by developing the corresponding isomeric space). The computed docking scores were used to develop consensus models, which allow an in-depth comparison of the resulting performances. On average, the reached performances revealed the different sensitivity to isomeric differences and multiple binding modes between the four docking engines. In detail, Glide and LiGen are the tools that best benefit from isomeric and binding space, respectively, while Fred is the most insensitive program. The obtained results emphasize the fruitful role of combining various docking tools to optimize the predictive performances. Taken together, the performed simulations allowed the rational development of highly performing virtual screening workflows, which could be further optimized by considering different 3CL-Pro structures and, more importantly, by including true SARS-CoV-2 3CL-Pro inhibitors (as learning set) when available.     

基于虚拟现实的分子对接教学软件*

由于其强大的沉浸性和交互性等特征,虚拟现实技术在教育教学方面有着独特的优势。基于分子建模工具和虚拟现实技术构建了一种关于分子对接的教学软件,该软件将语音讲解、动画演示、分子可视化、交互操作等内容有机整合在虚拟现实环境中,从理论知识讲解和VR实验操作2个方面展开,深入浅出地讲解了分子对接的知识点,达到辅助教学的目的。     

高通量虚拟筛选CDK2/Cyclin A2靶点抑制剂

CDK2/Cyclin A2复合蛋白的异常表达与乳腺癌、 口腔癌、 食管鳞状细胞癌的发生密切相关. CDK2/ Cyclin A2复合蛋白的活性位点不同于CDK2单体. 至今临床上尚无靶向此复合蛋白的药物分子. 针对CDK2/Cyclin A2复合蛋白, 以实验报道的10个抑制剂分子构建药效团模型, 通过药物体外药代动力学（ADME）、 Docking、 聚类分析、 毒性预测, 从DrugBank, ChEMBL和TCM@Taiwan 3个数据库约90万组数据中进行高通量虚拟筛选, 进一步进行MD模拟、 MM/PBSA结合自由能计算、 能量分解和平均非共价作用(aNCI)分析, 筛选出3个抑制效果优于阳性实验药Roscovitine的先导分子: DrugBank-2004, DrugBank-583和ChEMBL-7122. 与CDK2蛋白相比, CDK2/Cyclin A2复合蛋白结合位点空间变大, 先导分子与Lys33, Asp86, Lys129和Asp145残基之间的排斥作用有所降低, 导致结合自由能更大.     

基于AHP权重和灰色服务器负载预测的云计算On-line迁移策略

为了克服云计算环境下由于实时用户任务的不确定性到来和服务器性能差异而导致的云计算环境的负载不均衡问题,提出了一种AHP权重获取和灰度算法预测服务器负载的云计算on-line虚拟机迁移策略。首先,设计了基于AHP和灰色服务器预测的虚拟机on-line迁移模型,提出了采用AHP获取虚拟机各资源需求权重,然后,采用灰色模型预测下一时刻的服务器负载,采用此权值向量与各无需迁移的服务器的空闲资源向量进行加权得到加权和,将具有最小加权和的物理服务器作为迁移的目标宿主机。最后,定义了基于AHP权重和灰色服务器负载预测的云计算on-line迁移算法。在CloudSim环境下进行实验,结果表明文中的迁移策略使得云计算在响应用户任务时,具有任务失败次数少、SLA违约率低和迁移成功率高的优点,同时与其它方法相比,具有负载均衡程度高的优点,具有较强的可行性。     

空空导弹测试系统应用LXI总线研究

首先对空空导弹测试系统应用各种仪器总线的情况进行了分析研究,然后介绍了一台PXI总线测试设备的改造方案,该方案中设计了一套基于LXI总线控制的电源子系统,该子系统与PXI主系统一起形成了新的混合总线控制测试设备。该改造方案实现了改造需求中的低成本和小型化设计。同时,结合该方案分析了LXI总线在空空导弹测试系统上应用的优缺点和现阶段局限性。提出了空空导弹测试系统应向着通用、开放和网络化方向发展的观点,得出了未来的空空导弹测试系统将是包含GPIB、VXI、PXI、LXI等总线接口的合成系统,各总线接口仅是网络上的一个节点的结论。     

GW invariants relative to normal crossing divisors

In this paper we introduce a notion of symplectic normal crossing divisor V and define the GW invariant of a symplectic manifold X relative to such a divisor. Our definition includes normal crossing divisors from algebraic geometry. The invariants we define in this paper are key ingredients in symplectic sum type formulas for GW invariants, and extend those defined in our previous joint work with T.H. Parker [16], which covered the case V   was smooth. The main step is the construction of a compact moduli space of relatively stable maps into the pair (X,V)$(X,V)$ in the case V is a symplectic normal crossing divisor in X.     

Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality

The virtual-reality framework AVATAR (Advanced Virtual Approach to Topological Analysis of Reactivity) for the immersive exploration of potential-energy landscapes is presented. AVATAR is based on modern consumer-grade virtual-reality technology and builds on two key concepts: (a) the reduction of the dimensionality of the potential-energy surface to two process-tailored, physically meaningful generalized coordinates, and (b) the analogy between the evolution of a chemical process and a pathway through valleys (potential wells) and mountain passes (saddle points) of the associated potential energy landscape. Examples including the discovery of competitive reaction paths in simple A + BC collisional systems and the interconversion between conformers in ring-puckering motions of flexible rings highlight the innovation potential that augmented and virtual reality convey for teaching, training, and supporting research in chemistry.