There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

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

Silver nanoparticles as a new generation of antimicrobials.

Detection of chemical and biological agents plays a fundamental role in biomedical, forensic and environmental sciences1–4 as well as in anti bioterrorism applications.5–7 The development of highly sensitive, cost effective, miniature sensors is therefore in high demand which requires advanced technology coupled with fundamental knowledge in chemistry, biology and material sciences.8–13

In general, sensors feature two functional components: a recognition element to provide selective/specific binding with the target analytes and a transducer component for signaling the binding event. An efficient sensor relies heavily on these two essential components for the recognition process in terms of response time, signal to noise (S/N) ratio, selectivity and limits of detection (LOD).14,15 Therefore, designing sensors with higher efficacy depends on the development of novel materials to improve both the recognition and transduction processes. Nanomaterials feature unique physicochemical properties that can be of great utility in creating new recognition and transduction processes for chemical and biological sensors15–27 as well as improving the S/N ratio by miniaturization of the sensor elements.28

Gold nanoparticles (AuNPs) possess distinct physical and chemical attributes that make them excellent scaffolds for the fabrication of novel chemical and biological sensors (Figure 1).29–36 First, AuNPs can be synthesized in a straightforward manner and can be made highly stable. Second, they possess unique optoelectronic properties. Third, they provide high surface-to-volume ratio with excellent biocompatibility using appropriate ligands.30 Fourth, these properties of AuNPs can be readily tuned varying their size, shape and the surrounding chemical environment. For example, the binding event between recognition element and the analyte can alter physicochemical properties of transducer AuNPs, such as plasmon resonance absorption, conductivity, redox behavior, etc. that in turn can generate a detectable response signal. Finally, AuNPs offer a suitable platform for multi-functionalization with a wide range of organic or biological ligands for the selective binding and detection of small molecules and biological targets.30–32,36 Each of these attributes of AuNPs has allowed researchers to develop novel sensing strategies with improved sensitivity, stability and selectivity. In the last decade of research, the advent of AuNP as a sensory element provided us a broad spectrum of innovative approaches for the detection of metal ions, small molecules, proteins, nucleic acids, malignant cells, etc. in a rapid and efficient manner.37



Figure 1

Physical properties of AuNPs and schematic illustration of an AuNP-based detection system.



In this current review, we have highlighted the several synthetic routes and properties of AuNPs that make them excellent probes for different sensing strategies. Furthermore, we will discuss various sensing strategies and major advances in the last two decades of research utilizing AuNPs in the detection of variety of target analytes including metal ions, organic molecules, proteins, nucleic acids, and microorganisms.

/pdf/gold-nanoparticles-in-chemical-and-biological-sensing-5e2qojkdzn.pdf

Gold nanoparticles in chemical and biological sensing.

http://www.dstuns.iitm.ac.in/listpdf/63.pdf

Gas-phase C-F bond cleavage in perfluorohexane using W-, Si-, P-, Br-, and I-containing ions: Comparisons with reactions at fluorocarbon surfaces

A highly luminescent (quantum yield 21%) mixed chalcogenide silver cluster, Ag56Se13S15 cluster of Ag2X stoichiometry, protected with a 4-tert-butylbenzyl mercaptan ligand has been synthesized and characterized Investigation using diverse tools of analysis such as mass spectrometry, elemental analysis, thermogravimetry and X-ray diffraction confirmed this composition The cluster emits in solution and in the solid state and has been deposited on oxide supports to get red emitting films The specificity of cluster emission to the mercuric ion Hg(II), among a range of heavy metal ions, was used to develop a sensor, which shows sensitivity down to 1 ppb A pH paper like visual detector was developed by combining the Hg(II)-sensitive emission of the cluster and the insensitive emission of fluorescein isothiocyanate The test strip showed visual detection down to 1 ppb in real water samples

Highly luminescent monolayer protected Ag56Se13S15 clusters

We demonstrate the creation of a new class of nano/mesostructures, such as Au/Ag flowers, Au/Pt buds, and Au/Pt beads, through the directed overgrowth of Ag or Pt on Au/oligoaniline nanowires (Au/OA NWs). Different stages of the formation of these mesostructures have been studied using various spectroscopic and microscopic techniques. The surface plasmon resonance (SPR) of the Au/OA NWs can be tuned by the incorporation of bimetallicity into the nanowire. Raman based spectral imaging of the bimetallic Au/Ag mesoflower and Au/Pt mesobud revealed the molecular details and the nature of interaction of oligoaniline with the different metal domains. Raman study also suggested a substrate effect due to the different domains of the mesostructures, and spectral images distinguished these two regions. The single particle spectral images suggest that the material is surface-enhanced Raman active.

http://www.dstuns.iitm.ac.in/listpdf/200.pdf

Bimetallic flowers, beads, and buds: synthesis, characterization, and Raman imaging of unique mesostructures.

Low energy ion-surface collisions with organic surfaces are reviewed in terms of the ions formed as studied by mass spectrometry. Chemical manipulation of the incident ion and the surface are both of interest.

Reactions of Ions with Organic Surfaces

https://pubs.acs.org/doi/pdf/10.1021/acssuschemeng.6b01380

Thalappil Pradeep

Papers

Gas-phase C-F bond cleavage in perfluorohexane using W-, Si-, P-, Br-, and I-containing ions: Comparisons with reactions at fluorocarbon surfaces

Highly luminescent monolayer protected Ag56Se13S15 clusters

Bimetallic flowers, beads, and buds: synthesis, characterization, and Raman imaging of unique mesostructures.

Reactions of Ions with Organic Surfaces

ACS Sustainable Chemistry & Engineering’s Impact Factor Rises