Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

The semiconductor ZnO has gained substantial interest in the research community in part because of its large exciton binding energy (60meV) which could lead to lasing action based on exciton recombination even above room temperature. Even though research focusing on ZnO goes back many decades, the renewed interest is fueled by availability of high-quality substrates and reports of p-type conduction and ferromagnetic behavior when doped with transitions metals, both of which remain controversial. It is this renewed interest in ZnO which forms the basis of this review. As mentioned already, ZnO is not new to the semiconductor field, with studies of its lattice parameter dating back to 1935 by Bunn [Proc. Phys. Soc. London 47, 836 (1935)], studies of its vibrational properties with Raman scattering in 1966 by Damen et al. [Phys. Rev. 142, 570 (1966)], detailed optical studies in 1954 by Mollwo [Z. Angew. Phys. 6, 257 (1954)], and its growth by chemical-vapor transport in 1970 by Galli and Coker [Appl. Phys. ...

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A comprehensive review of zno materials and devices

Photodynamic therapy involves administration of a tumor-localizing photosensitizing agent, which may require metabolic synthesis (i.e., a prodrug), followed by activation of the agent by light of a specific wavelength. This therapy results in a sequence of photochemical and photobiologic processes that cause irreversible photodamage to tumor tissues. Results from preclinical and clinical studies conducted worldwide over a 25-year period have established photodynamic therapy as a useful treatment approach for some cancers. Since 1993, regulatory approval for photodynamic therapy involving use of a partially purified, commercially available hematoporphyrin derivative compound (Photofrin) in patients with early and advanced stage cancer of the lung, digestive tract, and genitourinary tract has been obtained in Canada, The Netherlands, France, Germany, Japan, and the United States. We have attempted to conduct and present a comprehensive review of this rapidly expanding field. Mechanisms of subcellular and tumor localization of photosensitizing agents, as well as of molecular, cellular, and tumor responses associated with photodynamic therapy, are discussed. Technical issues regarding light dosimetry are also considered.

Photodynamic Therapy

Approaches, Derivatives and Applications Vasilios Georgakilas,† Michal Otyepka,‡ Athanasios B. Bourlinos,‡ Vimlesh Chandra, Namdong Kim, K. Christian Kemp, Pavel Hobza,‡,§,⊥ Radek Zboril,*,‡ and Kwang S. Kim* †Institute of Materials Science, NCSR “Demokritos”, Ag. Paraskevi Attikis, 15310 Athens, Greece ‡Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacky University Olomouc, 17. listopadu 12, 771 46 Olomouc, Czech Republic Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo naḿ. 2, 166 10 Prague 6, Czech Republic

Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications

Owing to the rapid developments related to the novel B x C y N z ternary structures, the pedagogical review chapter has several antecedents as new results have emerged. Specifically, we will focus on the B x C y (with x, y ;= ;0–1) hybrid material where the qualitative trend, in general, can be described by the ratio of its constituents. There is, however, a significant asymmetric popularity between the boron and carbon in the scientific literature. Carbon-based structures are well studied compared with boron-based structures. Consequently, understanding of the role played by boron in the formation of the B x C y hybrid structures remains somewhat incomplete. We, therefore, devote a substantial part of discussion on the boron-related structures with an aim to achieve the goal of a complete understanding of the physics and chemistry of the hybrid B x C y material.

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Boron and Boron Carbide Materials: Nanostructures and Crystalline Solids

Stability and electronic properties of the graphene-supported FeO nanostructures including clusters and monolayer

Titania (TiO2) is a material of choice for energy-related applications, such as photovoltaics and photocatalysis. The presence of a large band gap and fast electron–hole recombination occurring in the lattice significantly reduce the material's quantum efficiency, and therefore limit industrial-scale applications. In this article, we investigate whether silicene can be a viable substrate for TiO2 nanostructures in photocatalytic applications. Calculations based on density functional theory find a strong electronic coupling between silicene and oxide nanostructures. Electron transfer from silicene to the nanostructures results in the production of active photoreduction sites involving Ti3+ ions in the system. The hybrid TiO2/silicene system also exhibits modification of optical characteristics with the capability of absorbing light in the visible range and spatially separating charges, thus displaying superior photocatalytic activity relative to pristine TiO2 for energy-related applications.

Silicene-supported TiO2 nanostructures: a theoretical study of electronic and optical properties.

Synthesis of N2S2 Conjugates of the Highly Specific Mitochondrial Diazapam Binding Inhibitor(DBI)Receptor Complexes

http://phy.mtu.edu/pandey/publications/GCP2006.pdf

Ravindra Pandey

Papers

Boron and Boron Carbide Materials: Nanostructures and Crystalline Solids

Stability and electronic properties of the graphene-supported FeO nanostructures including clusters and monolayer

Silicene-supported TiO2 nanostructures: a theoretical study of electronic and optical properties.

Synthesis of N2S2 Conjugates of the Highly Specific Mitochondrial Diazapam Binding Inhibitor(DBI)Receptor Complexes

Theoretical study of sequential oxidation of clusters of gallium oxide: Ga 3 O n (n: 4-8)