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

Gold nanoparticles have been used in biomedical applications since their first colloidal syntheses more than three centuries ago. However, over the past two decades, their beautiful colors and unique electronic properties have also attracted tremendous attention due to their historical applications in art and ancient medicine and current applications in enhanced optoelectronics and photovoltaics. In spite of their modest alchemical beginnings, gold nanoparticles exhibit physical properties that are truly different from both small molecules and bulk materials, as well as from other nanoscale particles. Their unique combination of properties is just beginning to be fully realized in range of medical diagnostic and therapeutic applications. This critical review will provide insights into the design, synthesis, functionalization, and applications of these artificial molecules in biomedicine and discuss their tailored interactions with biological systems to achieve improved patient health. Further, we provide a survey of the rapidly expanding body of literature on this topic and argue that gold nanotechnology-enabled biomedicine is not simply an act of ‘gilding the (nanomedicinal) lily’, but that a new ‘Golden Age’ of biomedical nanotechnology is truly upon us. Moving forward, the most challenging nanoscience ahead of us will be to find new chemical and physical methods of functionalizing gold nanoparticles with compounds that can promote efficient binding, clearance, and biocompatibility and to assess their safety to other biological systems and their long-term term effects on human health and reproduction (472 references).

The golden age: gold nanoparticles for biomedicine

Molecular self-assembly is the spontaneous association of molecules under equilibrium conditions into stable, structurally well-defined aggregates joined by noncovalent bonds. Molecular self-assembly is ubiquitous in biological systems and underlies the formation of a wide variety of complex biological structures. Understanding self-assembly and the associated noncovalent interactions that connect complementary interacting molecular surfaces in biological aggregates is a central concern in structural biochemistry. Self-assembly is also emerging as a new strategy in chemical synthesis, with the potential of generating nonbiological structures with dimensions of 1 to 10(2) nanometers (with molecular weights of 10(4) to 10(10) daltons). Structures in the upper part of this range of sizes are presently inaccessible through chemical synthesis, and the ability to prepare them would open a route to structures comparable in size (and perhaps complementary in function) to those that can be prepared by microlithography and other techniques of microfabrication.

Molecular self-assembly and nanochemistry: A chemical strategy for the synthesis of nanostructures

The discovery of the enhancement of Raman scattering by molecules adsorbed on nanostructured metal surfaces is a landmark in the history of spectroscopic and analytical techniques. Significant experimental and theoretical effort has been directed toward understanding the surface-enhanced Raman scattering (SERS) effect and demonstrating its potential in various types of ultrasensitive sensing applications in a wide variety of fields. In the 45 years since its discovery, SERS has blossomed into a rich area of research and technology, but additional efforts are still needed before it can be routinely used analytically and in commercial products. In this Review, prominent authors from around the world joined together to summarize the state of the art in understanding and using SERS and to predict what can be expected in the near future in terms of research, applications, and technological development. This Review is dedicated to SERS pioneer and our coauthor, the late Prof. Richard Van Duyne, whom we lost during the preparation of this article.

/pdf/present-and-future-of-surface-enhanced-raman-scattering-34aqgcm385.pdf

Present and Future of Surface-Enhanced Raman Scattering

The formation and development of venous thromboembolism accounts for considerable morbidity and mortality. One of the most common methods to treat thromboembolism is the use of thrombolytic drugs to activate fibrinolytic protease. The aim of this treatment was to initiate the lysis of fibrin; however, there are many side-effects associated with this form of treatment. Herein, we fabricated chiral Co 3 O 4 supraparticles (SPs) with a g -factor of up to 0.02 at 550 nm and paramagnetic performance applied in the treatment of thromboembolism under an electromagnetic field (MF). In vitro experiments showed that d -SPs degraded blood clot within 8 hours under MF. Compared to l -SPs, d -SPs exhibited much stronger thrombolytic ability and effectively enhanced the survival rate of thrombosis model mice more than 70% in the 25 d of observation. The results of mechanism study showed that under MF, the level of reactive oxygen species (ROS) produced by d -SPs were 1.5 times higher than that of l -SPs, which might be attributed to the chiral-induced spin selectivity effects. This discovery paves an inspired pathway to develop chiral nanomaterials for the efficient treatment of thrombosis under MF.

Improved Reactive Oxygen Species Generation by Chiral Co3O4 Supraparticles under Electromagnetic Fields

A rapid immunochromatographic assay was developed to detect 17β-19-Nortestosterone (19-NT). The 19-NT-OVA conjugate was immobilised to nitrocellulose membrane as a test line and goat anti-rabbit IgG as a control line. Anti-19-NT polyclonal antibody labelled with colloidal gold particles acted as detector reagent. We tested the sensitivity of the strip using spiked swine urine, and analysed the intensity of test line using ImageJ software. The sensitivity by naked eye measurement was determined to be 200 ng/ml and lower limit using ImageJ was distinguished as 5 ng/ml. The total assay time was less than 20 min, suitable for screening and quantifying the residue of 19-NT in swine urine.

A new development of measurement of 19-Nortestosterone by combining immunochromatographic strip assay and ImageJ software.

In this study, a monoclonal antibody (mAb) against dicofol was developed to prepare immunochromatographic strips (ICAs) for the detection of dicofol residues in fruit and vegetables. The mAb exhibited high affinity and high sensitivity, with an affinity constant of 2.96 × 1010 and a limit of detection of 3.142 ng mL−1. A cross reactivity test revealed that the mAb also had good specificity for dicofol. This ICA method gave a visible limit of detection of 50 ng g−1, and a cut-off value of 500 ng g−1 for the detection of dicofol in both apple and cucumber with the naked eye. Importantly, the results here are consistent with results obtained using liquid chromatography mass spectrometry and ic-ELISAs indicating that this ICA method is reliable and practical when used for the detection of dicofol in fruit and vegetables.

Development of immunochromatographic strips for the detection of dicofol.

Abused or misused carbadox (CBX) and cyadox (CYA) in animal feed may cause food safety concerns, threatening human health. Here, we describe the design of a novel hapten for preparation of a monoclonal antibody against CBX and CYA simultaneously. Using this antibody, colloidal gold immunochromatographic assay (GICA) was developed for screening of CBX and CYA residues in chicken breast. Under optimal conditions, semiquantitative analysis results were visible by eye, with a visual limit of detection of 8 μg/kg for CBX and CYA, and cut-off values of 20 μg/kg for CBX and 40 μg/kg for CYA in chicken breast. Quantitative analysis could be performed using a hand-held strip scanner, with a calculated limit of detection of 2.92 μg/kg for CBX and 2.68 μg/kg for CYA in chicken breast. Validated by liquid chromatography-MS/MS, the developed GICA provides a useful tool for rapid on-site CBX and CYA residue screening in chicken breast.

Colloidal Gold Immunochromatographic Assay for Rapid Detection of Carbadox and Cyadox in Chicken Breast.

Diacetoxyscirpenol (DAS) is a highly toxic type A trichothecene, a natural contaminant in food and animal feed, which is a serious hazard to human and animal health. An anti-DAS mAb, 3H10, with high sensitivity and specificity, was prepared, and an indirect competitive enzyme-linked immunosorbent assay (ic-ELISA) and a lateral-flow immunochromatographic strip (ICA strip) were developed for rapid testing of DAS in rice samples. The 50% inhibitory concentration and limit of detection of ic-ELISA were 5.97 and 0.78 ng/mL, respectively. The recovery of rice samples ranged from 99.4 to 110.7%, demonstrating that the analytical method can be used to detect rice samples. The cutoff value of the lateral-flow ICA strip to DAS was 500 ng/g. The developed immunoassay method can provide an effective method of initially detecting and screening DAS in food and feed samples.

https://pubs.acs.org/doi/pdf/10.1021/acsomega.9b02496

Chuanlai Xu

Papers

Improved Reactive Oxygen Species Generation by Chiral Co3O4 Supraparticles under Electromagnetic Fields

A new development of measurement of 19-Nortestosterone by combining immunochromatographic strip assay and ImageJ software.

Development of immunochromatographic strips for the detection of dicofol.

Colloidal Gold Immunochromatographic Assay for Rapid Detection of Carbadox and Cyadox in Chicken Breast.

Development of an ic-ELISA and Immunochromatographic Strip Assay for the Detection of Diacetoxyscirpenol in Rice.