Fold and flexibility: what can proteins' mechanical properties tell us about their folding nucleus?

The determination of a protein''s folding nucleus, i.e. a set of native contacts playing an important role during its folding process, remains an elusive yet essential problem in biochemistry. In this work, we investigate the mechanical properties of 70 protein structures belonging to 14 protein families presenting various folds using coarse-grain Brownian dynamics simulations. The resulting rigidity profiles combined with multiple sequence alignments show that a limited set of rigid residues, which we call the consensus nucleus, occupy conserved positions along the protein sequence. These residues'' side chains form a tight interaction network within the protein''s core, thus making our consensus nuclei potential folding nuclei. A review of experimental and theoretical literature shows that most (above 80%) of these residues were indeed identified as folding nucleus member in earlier studies.     

C60 fullerene promotes lung monolayer collapse

Airborne nanometre-sized pollutants are responsible for various respiratory diseases. Such pollutants can reach the gas-exchange surface in the alveoli, which is lined with a monolayer of lung surfactant. The relationship between physiological effects of pollutants and molecular-level interactions is largely unknown. Here, we determine the effects of carbon nanoparticles on the properties of a model of lung monolayer using molecular simulations. We simulate phase-separated lipid monolayers in the presence of a model pollutant nanoparticle, C₆₀ fullerene. In the absence of nanoparticles, the monolayers collapse only at very low surface tensions (around 0 mN m⁻¹). In the presence of nanoparticles, instead, monolayer collapse is observed at significantly higher surface tensions (up to ca 10 mN m⁻¹). Collapse at higher tensions is related to lower mechanical rigidity of the monolayer. It is possible that similar mechanisms operate on lung surfactant in vivo, which suggests that health effects of airborne carbon nanoparticles may be mediated by alterations of the mechanical properties of lung surfactant.     

桩承路堤土拱效应现场试验与分析

桩承路堤在路堤自重作用下形成竖向土拱,并通过土拱传递荷载,其浅层荷载传递机制直接影响到桩土的协调工作和地基的加固效果。为研究桩承路堤中竖向土拱效应的特性,通过设置试验段进行了现场试验,对采集到的应力与变形数据进行了分析处理。研究结果表明,刚性桩支承路堤中存在明显的竖向土拱效应,且在路堤浅层采用粗粒土填料填筑有利于路堤中连续、稳定的土拱的形成,能够起到更好的加固效果。最后提出了一些合理化建议,可供设计与施工人员参考。     

原位观察稀土镧对低合金高强度钢焊接热影响区晶粒细化的影响

使用高温激光共聚焦扫描显微镜原位观察了含0.016％(质量分数,下同)的La和不含La的低合金高强钢模拟焊接热影响区中高温阶段奥氏体的长大和组织转变行为,并使用光学显微镜和电子扫描显微镜对比分析了添加0.016％的La对粗晶热影响区晶粒细化的影响.结果 表明:添加0.016％的La使低合金高强钢中的夹杂物由Al-Mg-...     

冻结粗砂土中甲烷水合物形成CT试验研究

冻土甲烷水合物形成的试验研究对于认识冻结多孔介质中形成、存在天然气水合物的机制和评价多年冻土区的气候变化、环境变化等有极为重要的意义,通过X-射线断层扫描系统对冻结粗砂土中甲烷水合物形成的试验表明:冻结砂土中甲烷水合物形成过程中CT数有所变化,且与甲烷气水合物形成、水分迁移和砂土密度增大均有关,而且通过不同时段CT图像的差值运算可以获得甲烷水合物形成的新信息;同时在甲烷水合物形成过程中具有明显的压力降低阶段,且伴随有相变热产生;尽管CT下砂土较大的吸收系数影响了对甲烷水合物形成的判断,但通过CT扫描定量信息,结合甲烷水合物形成过程中的压力和砂土温度变化,可以较为清楚地判断冻结砂土中甲烷水合物的形成。     

Fe+Ni+C体系合成粗颗粒金刚石单晶的生长特征

在配备有高精密化控制系统SPD6×1670T型国产六面顶压机上,采用Fe80Ni20粉末触媒和高纯石墨开展粗颗粒金刚石单晶的生长特征研究。在粉末触媒技术合成金刚石的基础上,引入旁热式组装,以及采用优选粒度的触媒,特别是通过优化合成工艺严格地控制了合成腔体内晶体的成核量及生长速度。最终,在高温高压条件下(约5.4GPa、1435℃)成功合成出尺寸达到0.95mm(18/20目)的优质的粗颗粒金刚石单晶,分析了粗颗粒金刚石的生长特征和晶体缺陷,期待研究的结果有助于我国高品级粗颗粒金刚石的发展。     

Coarse grain parallel finite element simulations for incompressible flows

Parallel simulation of incompressible fluid flows is considered on networks of homogeneous workstations. Coarse-grain parallelization of a Taylor–Galerkin/pressure-correction finite element algorithm are discussed, taking into account network communication costs. The main issues include the parallelization of system assembly, and iterative and direct solvers, that are of common interest to finite element and general numerical computation. The parallelization strategies are implemented on a Sun workstation cluster using the Parallel Virtual Machine (PVM) message passing library. Test results are obtained with a maximum of nineteen workstations and various PVM configurations are exhibited. Parallel efficiency close to ideal has been achieved for some strategies adopted. It is suggested that load balancing may not always be beneficial on distributed platforms with broadcasting communication connection. © 1998 John Wiley & Sons, Ltd.     

X70管线钢HAZ组织与性能预测及焊接工艺优化模型

将焊接热模拟技术和数值模拟技术结合起来,提出了焊接热影响区组织与性能预测及工艺优化模型的设想。以X70管线钢粗晶热影响区为研究对象,建立其模型,通过此模型可预测热影响区粗晶区先共析铁素体含量及显微硬度,并可根据组织和显微硬度要求确定合适的焊接线能量。     

Partitioning Methodology for Heterogeneous Reconfigurable Functional Units

A partitioning methodology between the reconfigurable hardware blocks of different granularity, which are embedded in a generic heterogeneous architecture, is presented. The fine-grain reconfigurable logic is realized by an FPGA unit, while the coarse-grain reconfigurable hardware by a 2-Dimensional Array of Processing Elements. Critical parts, called kernels, are mapped on the coarse-grain reconfigurable logic for improving performance. The partitioning method is mainly composed by three steps: the analysis of the input code, the mapping onto the Coarse-Grain Reconfigurable Array and the mapping onto the FPGA. The partitioning flow is implemented by a prototype software framework. Analytical partitioning experiments, using five real-world applications, show that the execution time speedup relative to an all-FPGA solution ranges from 1.4 to 5.0.