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.

Facile Synthesis of Pd-Cu Bimetallic Twin Nanocubes and a Mechanistic Understanding of the Shape Evolution

Gold nanostructures have proven to be a versatile platform for a broad range of biomedical applications, with potential use in numerous areas including: diagnostics and sensing, in vitro and in vivo imaging, and therapeutic techniques. These applications are possible because of the highly favorable properties of gold nanostructures, many of which can be tailored for specific applications. In the first part of this tutorial review, we will discuss the most critical properties of gold nanostructures for biomedical applications: surface chemistry, localized surface plasmon resonance (LSPR), and morphology. In the second part of the review, we will discuss how these properties can be harnessed for a selection of biomedical applications, aiming to give the reader an overview of general strategies as well as highlight some recent advances in this field.

Gold Nanostructures: A Class of Multifunctional Materials for Biomedical Applications

Macromol. Rapid Commun. 22/2008

Gold nanoparticles have received much attention due to their potential diagnostic and therapeutic applications Gold
nanoparticles are attractive in many biomedical applications because of their biocompatibility, easily modifiable
surfaces for targeting, lack of heavy metal toxicity, wide range of sizes (35-100 nm), tunable plasmonic resonance
peak, encapsulated site-specific drug delivery, and strong optical absorption in the near-infrared regime Specifically,
due to their strong optical absorption, gold nanoparticles have been used as a contrast agent for molecular photoacoustic
(PA) imaging of tumor The plasmonic resonance peak of the gold nanocages (AuNCs) was tuned to the near-infrared
region, and the ratio of the absorption cross-section to the extinction cross-section was approximately ~70%, as
measured by PA sensing We used PEGylated gold nanocages (PEG-AuNCs) as a passive targeting contrast agent on
melanomas After 6-h intravenous injection of PEG-AuNCs, PA amplitude was increased by ~14 % These results
strongly suggest PA imaging paired with AuNCs is a promising diagnostic tool for early cancer detection

/pdf/molecular-photoacoustic-imaging-using-gold-nanoparticles-as-2jdheovnca.pdf

Younan Xia

Papers

Facile Synthesis of Pd-Cu Bimetallic Twin Nanocubes and a Mechanistic Understanding of the Shape Evolution

Gold Nanostructures: A Class of Multifunctional Materials for Biomedical Applications

Macromol. Rapid Commun. 22/2008

Molecular photoacoustic imaging using gold nanoparticles as a contrast agent

Self-Assembly of Monodispersed Spherical Colloids into Complex Structures