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.

Heterogeneous Interfacial Properties of Ink‐Jet‐Printed Silver Nanoparticulate Electrode and Organic Semiconductor

Colloidal Hollow Spheres of Conducting Polymers with Smooth Surface and Uniform, Controllable Sizes

Solid-phase extraction of glycopeptides (SPEG) coupled with quantitative proteomic analysis using mass spectrometry has shown great potential for investigating glycoproteins in an effort to discover new diagnostic biomarkers or therapeutic targets. As a solid-phase approach, SPEG can be performed with a microtiter plate to provide a high-throughput platform for large-scale screening of clinical samples. Here we describe the synthesis of superparamagnetic silica particles with hydrazide groups on the surface and further evaluate their use as the solid support for SPEG. We produced nonspherical silica particles containing superparamagnetic iron oxide cores using a modified Stober method and then derivatized their surface with hydrazide-terminated silane. Such composite particles displayed a strong response to the external magnetic field, and this feature enabled us to capture and release the particles easily for automated, high-throughput sample preparation of glycopeptides. When measured with standard glycoproteins, the adsorption capacity of these particles was >36 mg of glycoproteins per g of nanoparticles. The nanoparticles were used in a microtiter plate format for glycopeptide capture using a liquid handler. The captured glycopeptides were then analyzed by LC-MS and LC-MS/MS to determine the specificity and reproducibility of glycopeptide isolation. Our results demonstrate the potential of these superparamagnetic colloidal particles for high-throughput analysis of glycoproteins.

Synthesis and Evaluation of Superparamagnetic Silica Particles for Extraction of Glycopeptides in the Microtiter Plate Format

https://www.onlinelibrary.wiley.com/doi/pdf/10.1002/smll.200690045

Younan Xia

Papers

Heterogeneous Interfacial Properties of Ink‐Jet‐Printed Silver Nanoparticulate Electrode and Organic Semiconductor

Colloidal Hollow Spheres of Conducting Polymers with Smooth Surface and Uniform, Controllable Sizes

Synthesis and Evaluation of Superparamagnetic Silica Particles for Extraction of Glycopeptides in the Microtiter Plate Format

Pt Nanoparticles Surfactant‐Directed Assembled into Colloidal Spheres and used as Substrates in Forming Pt Nanorods and Nanowires

Decahedral nanocrystals of noble metals: Synthesis, characterization, and applications