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

The intrinsic limits of conventional cancer therapies prompted the development and application of various nanotechnologies for more effective and safer cancer treatment, herein referred to as cancer nanomedicine. Considerable technological success has been achieved in this field, but the main obstacles to nanomedicine becoming a new paradigm in cancer therapy stem from the complexities and heterogeneity of tumour biology, an incomplete understanding of nano-bio interactions and the challenges regarding chemistry, manufacturing and controls required for clinical translation and commercialization. This Review highlights the progress, challenges and opportunities in cancer nanomedicine and discusses novel engineering approaches that capitalize on our growing understanding of tumour biology and nano-bio interactions to develop more effective nanotherapeutics for cancer patients.

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Cancer nanomedicine: progress, challenges and opportunities.

This Perspective explores and explains the fundamental dogma of nanoparticle delivery to tumours and answers two central questions: ‘how many nanoparticles accumulate in a tumour?’ and ‘how does this number affect the clinical translation of nanomedicines?’

/pdf/analysis-of-nanoparticle-delivery-to-tumours-kovi4y80u2.pdf

Analysis of nanoparticle delivery to tumours

The invention relates to a high-temperature heat insulation fire-resistant fiber, a fabric, a preparation method and an application. The high-temperature heat insulation fire-resistant fiber is a polyimide porous fiber and has an axial orientation hole structure. The preparation method includes the steps: 1) performing solution spinning on polyamide acid saline gel, performing directional freezingduring spinning and collecting frozen fibers; 2) freeze-drying the frozen fibers and removing ice crystals to obtain the porous fiber with the orientation hole structure; 3) performing thermal amidation on the porous fiber to obtain the polyimide porous fiber. The preparation method is simple and suitable for industrial amplification application and can realize continuous large-scale preparation.

High-temperature heat insulation fire-resistant fiber, fabric, preparation method and application

A biomimetic oxygen delivery carrier is provided by employing natural cell membrane as a stabilizer for fluorocarbon nanoemulsions. The resulting formulation exhibits a high capacity for delivering oxygen and can be used to successfully resuscitate subjects in need due to for example hemorrhagic shock. This natural-synthetic platform can alleviate the impact of blood shortages in clinical settings among other uses.

Biomimetic nanoemulsions for oxygen delivery

Effects of solvents on the excited state intramolecular proton transfer in 3‐HTC

Anthrax infections caused by Bacillus anthracis are an ongoing bioterrorism and livestock threat worldwide. Current approaches for management, including extended passive antibody transfusion, antibiotics, and prophylactic vaccination, are often cumbersome and associated with low patient compliance. Here, we report on the development of an adjuvanted nanotoxoid vaccine based on macrophage membrane-coated nanoparticles bound with anthrax toxins. This design leverages the natural binding interaction of protective antigen, a key anthrax toxin, with macrophages. In a murine model, a single low-dose vaccination with the nanotoxoids generates long-lasting immunity that protects against subsequent challenge with anthrax toxins. Overall, this work provides a new approach to address the ongoing threat of anthrax outbreaks and bioterrorism by taking advantage of an emerging biomimetic nanotechnology.

Single Low-Dose Nanovaccine for Long-Term Protection against Anthrax Toxins.

Two-dimensional (2D) multiferroic materials are ideal systems for exploring new coupling mech-anisms between diﬀerent ferroic orders and producing novel quantum phenomena with potential applications. We employed ﬁrst-principles density functional theory calculations to discover intrinsic ferroelectric and anti-ferroelectric phases of CrPSe 3 , which show ferromagnetic order and compete with the centrosymmetric phase with an antiferromagnetic order. Our analysis show that the electrical dipoles of such type-I multiferroic phases come from the out-of-plane displacements of phosphorus ions due to the stereochemically active lone pairs. The coupling between polar and magnetic orders creates the opportunity for tunning the magnetic ground state by switching from the centrosymmetric to the ferroelectric phase using an out-of-plane electric ﬁeld. In ferroelectric and antiferroelectric phases, the combination of easy-plane anisotropy and Dzyaloshinskii-Moriya interactions (DMI) indicate they can host topological magnetic vortices like meron pairs.

Weiwei Gao

Papers

High-temperature heat insulation fire-resistant fiber, fabric, preparation method and application

Biomimetic nanoemulsions for oxygen delivery

Effects of solvents on the excited state intramolecular proton transfer in 3‐HTC

Single Low-Dose Nanovaccine for Long-Term Protection against Anthrax Toxins.

Out-of-plane polarization and topological magnetic vortices in multiferroic CrPSe$_3$