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

We report a method to form multifunctional polymer coatings through simple dip-coating of objects in an aqueous solution of dopamine. Inspired by the composition of adhesive proteins in mussels, we used dopamine self-polymerization to form thin, surface-adherent polydopamine films onto a wide range of inorganic and organic materials, including noble metals, oxides, polymers, semiconductors, and ceramics. Secondary reactions can be used to create a variety of ad-layers, including self-assembled monolayers through deposition of long-chain molecular building blocks, metal films by electroless metallization, and bioinert and bioactive surfaces via grafting of macromolecules.

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Mussel-Inspired Surface Chemistry for Multifunctional Coatings

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Self-assembled monolayers of thiolates on metals as a form of nanotechnology.

Multifunctional divalent vancomycin: the fluorescent imaging and photodynamic antimicrobial properties for drug resistant bacteria.

Recent successful syntheses of monodispersed magnetic nanoparticles have offered a unique opportunity to control and probe biological interactions using magnetic force. This paper highlights a general strategy to generate biofunctional magnetic nanoparticles, illustrates applications for these nanoparticles in protein separation and pathogen detection, and analyzes the high sensitivity and high selectivity achieved by this system.

Biofunctional Magnetic Nanoparticles for Protein Separation and Pathogen Detection

This highlight summarizes recent advances in the enzymatic formation of supramolecular hydrogels, a new method for the creation of biofunctional soft matter. Using phosphatase, thermolysin, β-lactamase, and phosphatase/kinase as examples, we illustrate the design and application of enzyme catalyzed or regulated formation of supramolecular hydrogels. This approach provides a new strategy to detect the presence of enzymes, screen enzyme inhibitors, assist biomineralization, assay the types of bacteria, and aid the development of smart drug delivery systems. The strategy of using enzymes to control the self-assembly of small molecules described in this highlight will lead to the further development of new materials for biomedical applications and improve understanding of molecular self-assembly in water.

Enzymatic control of the self-assembly of small molecules: a new way to generate supramolecular hydrogels

Using peptide assemblies with emergent properties to achieve elaborate functions has attracted increasing attention in recent years. Besides tailoring the self-assembly of peptides in vitro, peptide research is advancing into a new and exciting frontier: the rational design of peptide assemblies (or their derivatives) for biological functions in a complex environment. This Minireview highlights recent developments in peptide assemblies and their applications in biological systems. After introducing the unique merits of peptide assemblies, we discuss the recent progress in designing peptides (or peptide derivatives) for self-assembly with conformational control. Then, we describe biological functions of peptide assemblies, with an emphasis on approach-instructed assembly for spatiotemporal control of peptide assemblies, in the cellular context. Finally, we discuss the future promises and challenges of this exciting area of chemistry.

Bing Xu

Papers

Multifunctional divalent vancomycin: the fluorescent imaging and photodynamic antimicrobial properties for drug resistant bacteria.

Biofunctional Magnetic Nanoparticles for Protein Separation and Pathogen Detection

Enzymatic control of the self-assembly of small molecules: a new way to generate supramolecular hydrogels

Assemblies of Peptides in a Complex Environment and their Applications.

Large-Area Patterning by Vacuum-Assisted Micromolding