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?’

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Analysis of nanoparticle delivery to tumours

Acute pancreatitis is a disease associated with suffering and high lethality. Although the disease mechanism is unclear, phospholipase A2 (PLA2) produced by pancreatic acinar cells is a known pathogenic trigger. Here, we show macrophage membrane-coated nanoparticles with a built-in 'lure and kill' mechanism (denoted 'MΦ-NP(L&K)') for the treatment of acute pancreatitis. MΦ-NP(L&K) are made with polymeric cores wrapped with natural macrophage membrane doped with melittin and MJ-33. The membrane incorporated melittin and MJ-33 function as a PLA2 attractant and a PLA2 inhibitor, respectively. These molecules, together with membrane lipids, work synergistically to lure and kill PLA2 enzymes. These nanoparticles can neutralize PLA2 activity in the sera of mice and human patients with acute pancreatitis in a dose-dependent manner and suppress PLA2-induced inflammatory response accordingly. In mouse models of both mild and severe acute pancreatitis, MΦ-NP(L&K) confer effective protection against disease-associated inflammation, tissue damage and lethality. Overall, this biomimetic nanotherapeutic strategy offers an anti-PLA2 treatment option that might be applicable to a wide range of PLA2-mediated inflammatory disorders.

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Lure-and-kill macrophage nanoparticles alleviate the severity of experimental acute pancreatitis.

The use of micromotors for active drug delivery via oral administration has recently gained considerable interest. However, efficient motor-assisted delivery into the gastrointestinal (GI) tract remains challenging, owing to the short propulsion lifetime of currently used micromotor platforms. Here, we report on an efficient algae-based motor platform, which takes advantage of the fast and long-lasting swimming behavior of natural microalgae in intestinal fluid to prolong local retention within the GI tract. Fluorescent dye or cell membrane-coated nanoparticle functionalized algae motors were further embedded inside a pH-sensitive capsule to enhance delivery to the small intestines. In vitro, the algae motors displayed a constant motion behavior in simulated intestinal fluid after 12 hours of continuous operation. When orally administered in vivo into mice, the algae motors substantially improved GI distribution of the dye payload compared with traditional magnesium-based micromotors, which are limited by short propulsion lifetimes, and they also enhanced retention of a model chemotherapeutic payload in the GI tract compared with a passive nanoparticle formulation. Overall, combining the efficient motion and extended lifetime of natural algae-based motors with the protective capabilities of oral capsules results in a promising micromotor platform capable of achieving greatly improved cargo delivery in GI tissue for practical biomedical applications.

Gastrointestinal tract drug delivery using algae motors embedded in a degradable capsule

Nanoparticle (NP) surfaces have been widely investigated and engineered due to their importance in the synthesis of particles for targeted drug delivery, vaccination, medical imaging, as well as personal care products, and electronics.[1] For instance in drug delivery, the ability to functionalize the surface of NPs with ligands for differential delivery of drugs has demonstrated increased target cell uptake compared to equivalent NPs lacking the ligands.[2] Similarly, modification of the surface of inorganic NP such as quantum dots, iron oxide, and gold NPs, has been explored to render them biocompatible and non-toxic for applications in therapeutics and diagnostics.[3] Common methods used to characterize particle physicochemical properties include nuclear magnetic resonance (NMR), surface plasmon resonance (SPR), X-ray diffraction (XRD), and dynamic light scattering (DLS), among others.[4] However, while these techniques tend to measure the properties of a population of particles, they tend to overlook the surface characteristics of single particles such as ligand distribution and charge density distribution over the particle surface, which could greatly impact their expected interaction with cells, proteins or other particles.

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Spontaneous formation of heterogeneous patches on polymer-lipid core-shell particle surfaces during self-assembly.

The demand for thermally conductive but electrically insulating materials has increased greatly in advanced electronic packaging. To this end, polymer-based composites filled with boron nitride (BN) nanosheets have been intensively studied as thermal interface material (TIM). However, it remains a great challenge to achieve isotropically ultrahigh thermal conductivity in BN/polymer composites due to the inherent thermal property anisotropy of BN nanosheets and/or the insufficient construction of the 3D thermal conductive network. Herein, we present a high-performance BN/polymer composite with a biaxially oriented thermal conductive network by a dendritic ice template. The composite exhibits both ultrahigh in-plane (∼39.0 W m-1 K-1) and through-plane thermal conductivity (∼11.5 W m-1 K-1) at 80 vol % BN loading, largely exceeding those of reported BN/polymer composites. In addition, our composite as a TIM shows higher cooling efficiency than that of commercial TIM with up to 15 °C reduction of the chip temperature and retains good thermal stability even after 1000 heating/cooling cycles. Our strategy represents an effective approach for developing advanced thermal interface materials, which are greatly demanded for advanced electronics and emerging areas like wearable electronics.

Isotropically Ultrahigh Thermal Conductive Polymer Composites by Assembling Anisotropic Boron Nitride Nanosheets into a Biaxially Oriented Network.

Employing Label‐free Electrochemical Biosensor Based on 3D‐Reduced Graphene Oxide and Polyaniline Nanofibers for Ultrasensitive Detection of Breast Cancer BRCA1 Biomarker

Weiwei Gao

Papers

Lure-and-kill macrophage nanoparticles alleviate the severity of experimental acute pancreatitis.

Gastrointestinal tract drug delivery using algae motors embedded in a degradable capsule

Spontaneous formation of heterogeneous patches on polymer-lipid core-shell particle surfaces during self-assembly.

Isotropically Ultrahigh Thermal Conductive Polymer Composites by Assembling Anisotropic Boron Nitride Nanosheets into a Biaxially Oriented Network.

Employing Label‐free Electrochemical Biosensor Based on 3D‐Reduced Graphene Oxide and Polyaniline Nanofibers for Ultrasensitive Detection of Breast Cancer BRCA1 Biomarker