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

Multilayer films of organic compounds on solid surfaces have been studied for more than 60 years because they allow fabrication of multicomposite molecular assemblies of tailored architecture. However, both the Langmuir-Blodgett technique and chemisorption from solution can be used only with certain classes of molecules. An alternative approach—fabrication of multilayers by consecutive adsorption of polyanions and polycations—is far more general and has been extended to other materials such as proteins or colloids. Because polymers are typically flexible molecules, the resulting superlattice architectures are somewhat fuzzy structures, but the absence of crystallinity in these films is expected to be beneficial for many potential applications.

https://science.sciencemag.org/content/sci/277/5330/1232.full.pdf

Fuzzy Nanoassemblies: Toward Layered Polymeric Multicomposites

Highly luminescent semiconductor quantum dots (zinc sulfide-capped cadmium selenide) have been covalently coupled to biomolecules for use in ultrasensitive biological detection. In comparison with organic dyes such as rhodamine, this class of luminescent labels is 20 times as bright, 100 times as stable against photobleaching, and one-third as wide in spectral linewidth. These nanometer-sized conjugates are water-soluble and biocompatible. Quantum dots that were labeled with the protein transferrin underwent receptor-mediated endocytosis in cultured HeLa cells, and those dots that were labeled with immunomolecules recognized specific antibodies or antigens.

http://science.sciencemag.org/content/sci/281/5385/2016.full.pdf

Quantum Dot Bioconjugates for Ultrasensitive Nonisotopic Detection

Aggregation-induced emission of 1-methyl-1,2,3,4,5-pentaphenylsilole

Bottoms-up to a Doped Nanographene

L'invention concerne de maniere generale des agregats emissifs stables de polymeres. Les agregats sont composes de diverses molecules polymeres amenagees de maniere a permettre des couplages electroniques prolonges entre molecules polymeres proches, ce qui ameliore le transport d'excitons et reduit en meme temps les effets de refroidissement rapide dus aux interactions entre les chaines. Par exemple, les molecules polymeres peuvent etre amenagees de maniere non alignee, electroniquement communicante (par exemple, selon un angle oblique), stabilisees par divers procedes tels que des liaisons chimiques ou des interactions physiques. A l'interieur de l'agregat, les interactions electroniques le long de la molecule polymere peuvent s'etendre aux molecules polymeres proches, ce qui se manifeste par un changement de spectre d'absorption par rapport a la dispersion aleatoire. La lumiere emise par l'agregat peut etre polarisee dans certains cas, par exemple, de maniere lineaire ou circulaire, ce qui peut etre provoque par des amenagements chiraux de polymeres dans l'agregat (les polymeres eux-memes peuvent ou non etre chiraux). Ces agregats peuvent etre largement utilises, par exemple, dans des detecteurs enantiomeriques, des dispositifs electrochimiques, des photodetecteurs, des diodes organiques, des capteurs, des sources lumineuses ou des dispositifs photovoltaiques.

Polymeres emissifs a transport de charge eleve

Making a Strong Binder Weak

Porous compositions such as flexible polymers with side chain porosity are generally provided. In some embodiments, the composition comprises a flexible polymer backbone and a plurality of rigid side chains. In some embodiments, the rigid side chains form pores. In some embodiments, the rigid side chains may comprise two or more [2.2.2] bicyclic cores (e.g., formed by a ring opening metathesis polymerization. The compounds and methods described herein may be useful in various applications including, for example, gas separation.

Porous compositions and related methods

Supercharged Relay Race to Spirodiazafluorenes

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