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

https://www.mdpi.com/2079-6374/11/7/235/pdf

Development of an Immunoassay for the Detection of Copper Residues in Pork Tissues.

Excessive alcohol consumption and the risk of knee osteoarthritis: a prospective study from the Osteoarthritis Initiative.

Across a plethora of social situations, we touch others in natural and intuitive ways to share thoughts and emotions, such as tapping to get one’s attention or caressing to soothe one’s anxiety. A deeper understanding of these human-to-human interactions will require, in part, the precise measurement of skin-to-skin physical contact. Among prior efforts, each measurement approach exhibits certain constraints, e.g., motion trackers do not capture the precise shape of skin surfaces, while pressure sensors impede skin-to-skin contact. In contrast, this work develops an interference-free 3D visual tracking system using a depth camera to measure the contact attributes between the bare hand of a toucher and the forearm of a receiver. The toucher’s hand is tracked as a posed and positioned mesh by fitting a hand model to detected 3D hand joints, whereas a receiver’s forearm is extracted as a 3D surface updated upon repeated skin contact. Based on a contact model involving point clouds, the spatiotemporal changes of hand-to-forearm contact are decomposed as six, high-resolution, time-series contact attributes, i.e., contact area, indentation depth, absolute velocity, and three orthogonal velocity components, together with contact duration. To examine the system’s capabilities and limitations, two types of experiments were performed. First, to evaluate its ability to discern human touches, one person delivered cued social messages, e.g., happiness, anger, sympathy, to another person using their preferred gestures. The results indicated that messages and gestures, as well as the identities of the touchers, were readily discerned from their contact attributes. Second, the system’s spatiotemporal accuracy was validated against measurements from independent devices, including an electromagnetic motion tracker, sensorized pressure mat, and laser displacement sensor. While validated here in the context of social communication, this system is extendable to human touch interactions such as maternal care of infants and massage therapy.

/pdf/3d-visual-tracking-to-quantify-physical-contact-interactions-2wkgzeut.pdf

Chuanlai Xu

Papers

Development of an Immunoassay for the Detection of Copper Residues in Pork Tissues.

Excessive alcohol consumption and the risk of knee osteoarthritis: a prospective study from the Osteoarthritis Initiative.

3D Visual Tracking to Quantify Physical Contact Interactions in Human-to-Human Touch

Development of a colloidal gold immunochromatographic strip for rapid and sensitive detection of nicotine.

Photodynamic Therapy: A Singlet Oxygen Generating Agent by Chirality-dependent Plasmonic Shell-Satellite Nanoassembly (Adv. Mater. 18/2017)