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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

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

[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

Although gold is the subject of one of the most ancient themes of investigation in science, its renaissance now leads to an exponentially increasing number of publications, especially in the context of emerging nanoscience and nanotechnology with nanoparticles and self-assembled monolayers (SAMs). We will limit the present review to gold nanoparticles (AuNPs), also called gold colloids. AuNPs are the most stable metal nanoparticles, and they present fascinating aspects such as their assembly of multiple types involving materials science, the behavior of the individual particles, size-related electronic, magnetic and optical properties (quantum size effect), and their applications to catalysis and biology. Their promises are in these fields as well as in the bottom-up approach of nanotechnology, and they will be key materials and building block in the 21st century. Whereas the extraction of gold started in the 5th millennium B.C. near Varna (Bulgaria) and reached 10 tons per year in Egypt around 1200-1300 B.C. when the marvelous statue of Touthankamon was constructed, it is probable that “soluble” gold appeared around the 5th or 4th century B.C. in Egypt and China. In antiquity, materials were used in an ecological sense for both aesthetic and curative purposes. Colloidal gold was used to make ruby glass 293 Chem. Rev. 2004, 104, 293−346

Gold nanoparticles: assembly, supramolecular chemistry, quantum-size-related properties, and applications toward biology, catalysis, and nanotechnology.

https://www.onlinelibrary.wiley.com/doi/pdf/10.1002/anie.201204882

Inside Cover: Noble‐Metal Nanocrystals with Concave Surfaces: Synthesis and Applications (Angew. Chem. Int. Ed. 31/2012)

Berichtigung: Synthesis of Gold Nano‐hexapods with Controllable Arm Lengths and Their Tunable Optical Properties

Sentinel lymph node biopsy (SLNB) has been widely performed and become the standard procedure for axillary staging
in breast cancer patients. In current SLNB, identification of SLNs is prerequisite, and blue dye and/or radioactive
colloids are clinically used for mapping. However, these methods are still intraoperative, and especially radioactive
colloids based method is ionizing. As a result, SLNB is generally associated with ill side effects. In this study, we have
proposed near-infrared Au nanocages as a new tracer for noninvasive and nonionizing photoacoustic (PA) SLN mapping
in a rat model as a step toward clinical applications. Au nanocages have great features: biocompatibility, easy surface
modification for biomarker, a tunable surface plasmon resonance (SPR) which allows for peak absorption to be
optimized for the laser being used, and capsule-type drug delivery. Au nanocage-enhanced photoacoustic imaging has
the potential to be adjunctive to current invasive SLNB for preoperative axillary staging in breast cancer patients.

/pdf/noninvasive-photoacoustic-sentinel-lymph-node-mapping-using-3d3rxpuxks.pdf

Noninvasive photoacoustic sentinel lymph node mapping using Au nanocages as a lymph node tracer in a rat model

https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.201904129

Back Cover: Iridium‐Based Cubic Nanocages with 1.1‐nm‐Thick Walls: A Highly Efficient and Durable Electrocatalyst for Water Oxidation in an Acidic Medium (Angew. Chem. Int. Ed. 22/2019)

Platinum (Pt) nanocrystals hold the key to a variety of catalytic applications, and those with a cubic shape are attractive as a reference catalyst due to their well-defined {100} facets on the surface. Here we demonstrate the use of droplet reactors as a viable platform for the continuous and scalable production of Pt nanocubes with uniform and controllable sizes. The synthesis was found to be sensitive to the O2 from air because of the oxidative etching associated with the O2/Br- pair. As such, either silicone oil or an inert gas had to be employed as the carrier phase to keep the droplets isolated from air. By controlling the amounts of the precursor and halide ions, the edge length of the Pt nanocubes could be tuned from 5-7 nm. In the setting of a millifluidic device, the droplet reactors could be used to achieve a production rate as high as 31.8 mg min-1, about 10-100 times greater than what has been reported in the literature. We also evaluated the electrocatalytic properties of the as-obtained Pt nanocubes toward the oxygen reduction reaction (ORR) and methanol oxidation reaction (MOR). For the Pt nanocubes of 6 nm in edge length, they showed a specific activity of 0.27 mA cm-2 toward ORR at 0.9 V and a specific activity of 0.96 mA cm-2 toward MOR at the anodic potential.

Younan Xia

Papers

Inside Cover: Noble‐Metal Nanocrystals with Concave Surfaces: Synthesis and Applications (Angew. Chem. Int. Ed. 31/2012)

Berichtigung: Synthesis of Gold Nano‐hexapods with Controllable Arm Lengths and Their Tunable Optical Properties

Noninvasive photoacoustic sentinel lymph node mapping using Au nanocages as a lymph node tracer in a rat model

Back Cover: Iridium‐Based Cubic Nanocages with 1.1‐nm‐Thick Walls: A Highly Efficient and Durable Electrocatalyst for Water Oxidation in an Acidic Medium (Angew. Chem. Int. Ed. 22/2019)

Continuous and Scalable Production of Platinum Nanocubes with Uniform and Controllable Sizes in Air-Free Droplet Reactors.