分子动力学模拟中基于GPU的范德华非键作用计算

GPU最初是专为图形渲染而设计的.近年来已经演化为高并行度、多线程、具有强大计算能力和极高存储器带宽的通用多核处理器,目前主流GPLJ的峰值计算能力通常可达CPU的数10倍.这提供了1种解决大计算量难题的新的可能.分子动力学模拟需要极强的计算能力.故使用GPU来进行分子动力学模拟的尝试是很自然的选择.本文基于NVIDIA的GeForceGTX295 GPU和CUDA2.3开发环境实现了范德华力计算、范德华势能计算和基于网格的邻居搜索.在邻居搜索算法实现中,对于不同计算能力的GPU给出了不同的实现策略.对36万粒子规模的高分子聚乙烯体系算例的测试表明:1个时间步的计算结果与计算性能突出的分子动力学软件GROMACS相应的计算结果一致(运行在工作站Intel Xeon E 5405上),相对于CPU单核计算性能有大幅提高,其中邻居搜索加速了17倍,范德华力计算加速了47倍;并且解决了邻居搜索时的边界问题.虽然本文是针对范德华力的计算,但是策略是通用的,其他方向的研究人员也可以参考.测试结果表明,使用 GPU来加速较大规模计算量的计算是可取的.     

Morin,a Flavonoid from Moraceae,Induces Apoptosis by Induction of BAD Protein in Human Leukemic Cells

Evidence suggests that phytochemicals can safely modulate cancer cell biology and induce apoptosis. Here, we investigated the anti-cancer activity of morin, a flavone originally isolated from members of the Moraceae family in human leukemic cells, focusing on apoptosis. An anti-cancer effect of morin was screened with several human leukemic cell lines. U937 cells were most sensitive to morin, where it induced caspase-dependent apoptosis in a dose-dependent manner. It also induced loss of MMP (ΔΨ_m) along with cytochrome c release, down-regulated Bcl-2 protein, and up-regulated BAX proteins. The apoptotic activity of morin was significantly attenuated by Bcl-2 augmentation. In conclusion, morin induced caspase-dependent apoptosis through an intrinsic pathway by upregulating BAD proteins. In addition, Bcl-2 protein expression is also important in morin-induced apoptosis of U937 cells. This study provides evidence that morin might have anticancer properties in human leukemic cells.     

Improved conversion efficiency of amorphous Si solar cells using a mesoporous ZnO pattern

To provide a front transparent electrode for use in highly efficient hydrogenated amorphous silicon (a-Si:H) thin-film solar cells, porous flat layer and micro-patterns of zinc oxide (ZnO) nanoparticle (NP) layers were prepared through ultraviolet nanoimprint lithography (UV-NIL) and deposited on Al-doped ZnO (AZO) layers. Through this, it was found that a porous micro-pattern of ZnO NPs dispersed in resin can optimize the light-trapping pattern, with the efficiency of solar cells based on patterned or flat mesoporous ZnO layers increased by 27% and 12%, respectively.     

Verification of distributed systems with local�Cglobal predicates

This paper describes a methodology for developing and verifying a class of distributed systems in which the state space may be discrete or continuous. Our focus is on systems where changes are local in that a small number of components change state while the remainder of the system is unchanged. A proof methodology is developed that ensures global properties, such as invariants and convergence, by guaranteeing local properties within subsystems. This methodology is used to prove the correctness of concrete examples. We present a PVS library of theorems and proofs that can be used to reduce the work required to develop and verify programs in this class. A transformation of these libraries to Java is also outlined.     

Towards a satisfactory conversion of messages among agent-based information systems

Over the last years, there has been a change of perspective concerning the management of information systems, since they are no longer isolated and need to communicate with others. However, from a semantic point of view, real communication is difficult to achieve due to the heterogeneity of the systems. We present a proposal which, considering information systems are represented by software agents, provides a framework that favors a semantic communication among them, overcoming the heterogeneity of their agent communication languages. The main components of the framework are a suite of ontologies – conceptualizing communication acts – that will be used for generating the communication conversion, and an Event Calculus interpretation of the communications, which will be used for formalizing the notion of a satisfactory conversion. Moreover, we present a motivating example in order to complete the explanation of the whole picture.     

Inhibition of in vivo tumorigenicity and invasiveness of a human glioblastoma cell line transfected with antisense uPAR vectors

Our previous studies showed that glioblastomas express increased urokinase-type plasminogen activator receptors (uPARs) in comparison to low-grade gliomas (Yamamoto et al., Cancer Res., 54, 5016-5020, 1994). To explore whether downregulation of uPAR inhibits tumor formation and invasiveness, a human glioblastoma cell line was transfected with a cDNA construct corresponding to 300 bp of the human uPAR's 5' end in an antisense orientation, resulting in a reduced number of uPA receptors. Co-culture studies with tumor spheroids and fetal rat brain aggregates showed that antisense SNB19-AS1 cells expressing reduced uPAR failed to invade fetal rat brain aggregates. Intracerebral injection of SNB19-AS1 stable transfectants failed to form tumors and were negative for uPAR expression in nude mice. Thus uPAR appears in this model to be essential for tumorigenicity and invasion of glioblastomas in vivo.     

Gamma-ray radiation hardened properties of pure silica coresingle-mode fiber and its data link system in radioactive environments

The radiation resistances of pure silica core single-mode optical fiber (Si-SMF) and its data link module at 1.30 μm were investigated. It was found that the induced loss of fibers exposed to γ-rays at a low dose rate was proportional to the 0.54 power of total dose from the result of a low dose rate irradiation test for 3 years, and the induced loss for 40 years aging at 1 R/h was estimated to be 1.8 dB/km. It was ascertained that transmission is achievable at a bit rate of 125 Mb/s even under high dose rate irradiation to a total dose of 10⁸ R, which corresponds to the postulated maximum γ-ray exposure in nuclear power plants     

Densitometric evaluation of the distal radial epiphysis in patients after Colles fracture

The results of bone mineral density measurements in both forearms of 50 patients aged from 51 to 83 yrs (av. 62.4) who sustained unilateral Colles fracture, were analysed. Time elapsed from fracture was from 0.5 to 6 yrs. The aim of this study was to assess the effect of previous Colles fracture on bone mineral density. It was found that after the preliminary increase of bone mineral density, there was a gradual decrease towards normal values as compared with the unbroken arm. The bone mineral density in the evaluated group with fracture was significantly lower than the control groups without fracture.