交会对接仿真电视图像TMO算法主观评价

通过对实时渲染仿真交会对接电视图像的主观评价,指出调和映射处理(TMO)算法的修正是提高仿真场景逼真度的方法.基于交会对接仿真电视图像TMO算法应用,分别针对S-curve算法、自适应对数算法和Reinhard算法设计了基于静态图像对比的亮度调和因子评价实验和基于动态场景对比的算法应用距离段评价实验,并对实验结果的均值、标准差以及HSD值进行了计算与分析;上述3种算法亮度调和因子分别为6.0,0.6和2.2,依次应用于远距离,中、近距离和靠拢距离时仿真电视图像有最佳评价和显示效果.实验结果表明,采用同种TMO算法处理的交会对接仿真图像动态场景真实感效果优于静态图像;在交会对接不同距离段内,仿真场景需要采用不同的TMO渲染方法.     

Virtual screening of eighteen million compounds against dengue virus: Combined molecular docking and molecular dynamics simulations study

Dengue virus is a major issue of tropical and sub-tropical regions. Dengue virus has been the cause behind the major alarming epidemics in the history with mass causalities from the decades. Unavailability of on-shelf drugs for the prevention of further proliferation of virus inside the human body results in immense number of deaths each year. This issue necessitates the design of novel anti-dengue drug. The protease enzyme pathway is the critical target for drug design due to its significance in the replication, survival and other cellular activities of dengue virus. Therefore, approximately eighteen million compounds from the ZINC database have been virtually screened against nonstructural protein 3 (NS3). The incremental construction algorithm of Glide docking program has been used with its features high throughput virtual screening (HTVS), standard precision (SP), extra precision (XP) and in combination of Prime module, induced fit docking (IFD) approach has also been applied. Five top-ranked compounds were then selected from the IFD results with better predicted binding energies with the catalytic triad residues (His51, Asp75, and Ser135) that may act as potential inhibitors for the underlying target protease enzyme. The top-ranked compounds ZINC95518765, ZINC44921800, ZINC71917414, ZINC39500661, ZINC36681949 have shown the predicted binding energies of −7.55, −7.36, −8.04, −8.41, −9.18 kcal/mol, respectively, forming binding interactions with three catalytically important amino acids. Top-docking poses of compounds are then used in molecular dynamics (MD) simulations. In computational studies, our proposed compounds confirm promising results against all the four serotypes of dengue virus, strengthening the opportunity of these compounds to work as potential on-shelf drugs against dengue virus. Further experimentation on the proposed compounds can result in development of strong inhibitors.     

A two‐step control approach for docking of autonomous underwater vehicles

This paper presents a novel integrated guidance and control strategy for docking of autonomous underwater vehicles. The approach to the base, and hence the control design, is divided in two steps: (i) in the first, at higher speed, the vehicle dynamics is assumed to be underactuated, and an appropriate control law is derived to steer the vehicle towards the final docking path, achieving convergence to zero of the appropriate error variables for almost all initial conditions; (ii) in the second stage, at low speed, the vehicle is assumed to be fully actuated, and a robust control law is designed that achieves convergence to zero of the appropriate error variables for all initial conditions, in the presence of parametric model uncertainty. Simulations are presented illustrating the performance of the proposed controllers, including model uncertainty and sensor noise. Copyright © 2014 John Wiley & Sons, Ltd.     

计算机辅助药物设计在新药研究中的应用

计算机辅助药物设计（CADD）是在计算机技术、分子药理学和分子生物学等多学科交叉发展的基础上形成的药物研发新技术,它的快速发展,极大地减少了新药创制的盲目性和偶然性。该文在介绍了CADD原理、方法及策略的基础上,对CADD在新药研发中的应用进展进行了回顾,并对其存在问题和应用前景进行了展望。     

Solution-Mediated Hybrid FAPbI3 Perovskite Quantum Dots for Over 15% Efficient Solar Cell

Organic–inorganic formamidinium lead triiodide (FAPbI₃) hybrid perovskite quantum dot (QD) is of great interest to photovoltaic (PV) community due to its narrow band gap, higher ambient stability, and long carrier lifetime. However, the surface ligand management of FAPbI₃ QD is still a key hurdle that impedes the design of high-efficiency solar cells. Herein, this study first develops a solution-mediated ligand exchange (SMLE) for preparing FAPbI₃ QD film with enhanced electronic coupling. By dissolving optimal methylammonium iodide (MAI) into antisolvent to treat the FAPbI₃ QD solution, the SMLE can not only effectively replace the long-chain ligands, but also passivate the A- and X-site vacancies. By combining experimental and theoretical results, this study demonstrates that the SMLE engineered FAPbI₃ QD exhibits lower defect density, which is beneficial for fabricating high-quality QD arrays with desired morphology and carrier transport. Consequently, the SMLE FAPbI₃ QD based solar cell outputs a champion efficiency of 15.10% together with improved long-term ambient storage stability, which is currently the highest reported value for hybrid perovskite QD solar cells. These results would provide new design principle of hybrid perovskite QDs toward high-performance optoelectronic application.     

水杨醛亚胺前过渡金属烯烃聚合催化剂研究进展

水杨醛亚胺前过渡金属催化剂是由水杨醛亚胺配体和前过渡金属配位生成的一种性能优越、用途广泛的烯烃聚合催化剂。水杨醛亚胺配体具有易于通过有机合成手段引入不同取代基的特点,因此通过改变催化活性中心附近的空间位阻效应、电子效应及金属活性中心数量,可以实现对聚合活性、聚合产物及产物分布的调控。文中综述了水杨醛亚胺前过渡金属催化剂的开发现状,重点阐述了水杨醛亚胺前过渡金属催化剂的配体结构对催化性能的影响,涉及到高选择性乙烯三聚、乙烯/α-烯烃、乙烯/极性单体共聚、乙烯聚合生产超高分子量聚乙烯等众多烯烃聚合领域,为这类催化剂的深入研究及工业化应用提供参考。     

Main-chain complementarity in protein-protein recognition

We present a statistical analysis of protein structures basedon interatomic C_a distances. The overall distance distributionsreflect in detail the contents of sequence-specific substructuresmaintained by local interactions (such as -helixes) and longerrange interactions (such as disulfide bridges and ß-sheets).We also show that a volume scaling of the distances makes distancedistributions for protein chains of different length superimposable.Distance distributions were also calculated specifically foramino acids separated by a given number of residues. Specificfeatures in these distributions are visible for sequence separationsof up to 20 amino acid residues. A simple representation, whichpreserves most of the information in the distance distributions,was obtained using six parameters only. The parameters giverise to canonical distance intervals and when predicting coarse-graineddistance constraints by methods such as data-driven artificialneural networks, these should preferably be selected from theseintervals. We discuss the use of the six parameters for determiningor reconstructing 3-D protein structures.     

机器人自动对接系统中的定位技术

介绍了普通环境下机器人自动对接系统中应用几种不同定位方式。简单分析了几种技术的原理和特点,并引用了将此技术用于普通对接和自重构机器人对接的相应成功实验加以说明。     

空间电磁对接控制问题

航天器空间电磁对接能避免诸如推进剂消耗、羽流污染和对接冲击等现有基于推力器对接所固有的缺陷,应用前景广阔.空间电磁对接控制目前国内外还没有有效研究,论文主要针对此问题开展初步研究工作.论文首先重点分析空间电磁对接特性及其主要控制问题,然后采用反馈线性化方法对地面二维电磁对接控制模型进行线性化处理、以及基于线性化模型应用Kalman滤波方法估计电磁对接运动状态,最后采用二阶稳定性方法设计控制律并进行仿真分析.理论研究和仿真分析表明:航天器空间电磁对接是可行的,电磁对接非线性模型可以采用反馈线性化方法实现精确线性化,基于线性化模型的二阶稳定性方法满足控制律设计要求.     

Truck scheduling at zero-inventory cross docking terminals

Handling freight at cross docking terminals constitutes a complex planning task which comprises several executive steps as shipments delivered by inbound trucks are to be unloaded, sorted according to their designated destinations, moved across the dock and finally loaded onto outbound trucks for an immediate delivery elsewhere in the distribution system. To enable an efficient synchronization of inbound and outbound flows, a careful planning of operations, e.g. by computerized scheduling procedures, becomes indispensable. This work treats a special truck scheduling problem arising in the (zero-inventory) cross docks of the food industry, where strict cooling requirements forbid an intermediate storage inside the terminal, so that all products are to be instantaneously loaded onto refrigerated outbound trucks. The problem is formalized such that different operational objectives, i.e. the flow time, processing time and tardiness of outbound trucks, are minimized. To solve the resulting truck scheduling problem suited exact and heuristic solution procedures are presented.