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

[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

Recent years have seen a rapid growth of interest by the scientific and engineering communities in the thermal properties of materials. Heat removal has become a crucial issue for continuing progress in the electronic industry, and thermal conduction in low-dimensional structures has revealed truly intriguing features. Carbon allotropes and their derivatives occupy a unique place in terms of their ability to conduct heat. The room-temperature thermal conductivity of carbon materials span an extraordinary large range--of over five orders of magnitude--from the lowest in amorphous carbons to the highest in graphene and carbon nanotubes. Here, I review the thermal properties of carbon materials focusing on recent results for graphene, carbon nanotubes and nanostructured carbon materials with different degrees of disorder. Special attention is given to the unusual size dependence of heat conduction in two-dimensional crystals and, specifically, in graphene. I also describe the prospects of applications of graphene and carbon materials for thermal management of electronics.

Thermal properties of graphene and nanostructured carbon materials

Similar to its popular older cousins the fullerene, the carbon nanotube, and graphene, the latest form of nanocarbon, the carbon nanodot, is inspiring intensive research efforts in its own right. These surface-passivated carbonaceous quantum dots, so-called C-dots, combine several favorable attributes of traditional semiconductor-based quantum dots (namely, size- and wavelength-dependent luminescence emission, resistance to photobleaching, ease of bioconjugation) without incurring the burden of intrinsic toxicity or elemental scarcity and without the need for stringent, intricate, tedious, costly, or inefficient preparation steps. C-dots can be produced inexpensively and on a large scale (frequently using a one-step pathway and potentially from biomass waste-derived sources) by many approaches, ranging from simple candle burning to in situ dehydration reactions to laser ablation methods. In this Review, we summarize recent advances in the synthesis and characterization of C-dots. We also speculate on their future and discuss potential developments for their use in energy conversion/storage, bioimaging, drug delivery, sensors, diagnostics, and composites.

Luminescent Carbon Nanodots: Emergent Nanolights

OBJECTIVE To investigate the role of tissue factor (TF) expression in the invasive and metastatic ability of colorectal carcinoma and explore the influence of TF on the invasive ability of HT-29 cells. METHODS TF expression of specimens from 85 colorectal carcinomas and 6 colorectal adenomas was observed by immunohistochemistry. The role of TF expression in prognosis and tumor invasion and metastasis was analyzed. The plasmids pcDNA3.1/Zeo bearing either sense or antisense-TFcDNA were transfected into HT-29 cells by the way of Lipofectamine 2000. TF proteins in transfected and untransfected HT-29cells were detected by Western blot. In vitro Matrigel invasion assays were performed to show the invasive ability of those cells. RESULTS TF expression was positive in 40 (47.1%) of 85 colorectal carcinoma specimens, but negative in normal mucosa and adenoma specimens. TF expression showed significant correlation with tumor invasive depth (r = 0.895, P < 0.01). TF expression showed significant correlation with synchronous and metachronous hepatic metastasis (r = 0.974, P < 0.01 and r = 0.963, P < 0.01 respectively). TF expression was a significant risk factor for hepatic metastasis (P < 0.01) and prognosis (P < 0.01). TF expression in HT-29 cells with sense/antisense-TFcDNA transfection was more/less than that of the cells without transfection. The invasive ability of HT-29 cells with sense-TFcDNA transfection was increased in vitro compared with the untransfected cells, but HT-29 cells with antisense-TFcDNA transfection got the contrary change. CONCLUSIONS TF may take part in the invasive and metastatic process of primary colorectal carcinoma, and TF expression may be an indicator of hepatic metastasis and prognosis for colorectal carcinoma patients. TF expression may increase the invasive ability of HT-29 cell in vitro.

The role of tissue factor expression in the invasive and metastatic ability of colorectal carcinoma

Influenza virus RNA-dependent RNA polymerase (RdRP) is essential for replication and expression of influenza virus genome. Viral genomic sequences encoding RdRP are highly conservative, thus making it a potential anti-influenza drug target. A cell-based influenza RdRP inhibitor screening assay was established by a luciferase reporter system to analyze the activity of RdRP. Specificity study and statistic analysis showed that the screening assay is sensitive and reproducible.

Establishment of drug screening assay and pharmacodynamic evaluation method targeting influenza RNA polymerase

Aim

Literature relating to the long-term outcome after splenectomy for Evans syndrome (ES) is limited, therefore, in the present study, we sought to examine the clinical experience of splenectomy for ES, paying particular attention to the long-term outcome related to the disease process requiring splenectomy.



Patients and Methods

We retrospectively reviewed a series of splenectomies for ES from January 1992 to January 2012. Patients' demographics, indications for splenectomy, perioperative morbidity and mortality were investigated. Haematological outcomes were followed in both the short term (postoperative 30 days) and long term (last contact or death). Response to splenectomy was ranked as: complete response [CR, platelet (PLT) ≥ 100 × 109/L, haemoglobin (Hb) ≥ 120 g/L, without haemolysis and transfusion], partial response (PR, PLT = 50–99 × 109/L, Hb: 100–119 g/L or an increase of at least 20 g/L from baseline), no response (NR, any others), relapse (PLT  20 g/L from CR or PR).



Results

A total of 32 patients fulfilled the inclusion criteria of splenectomy for ES. Indications for splenectomy included: refractory to 19 (59 per cent) treatments, dependent on nine (28 per cent) treatments and patient intolerance of four (13 per cent) treatments. None of patients experienced perioperative mortality. Perioperative morbidity was 19 per cent, and the short-term response was 72 per cent. After a mean follow up of 6.9 ± 4.9 (0.1–20) years, 21 (66 per cent) patients achieved long-term response, including 13 (41 per cent) CR and eight (25 per cent) PR. The remaining 11 (34 per cent) patients had NR; six of those 11 patients suffered relapse.



Conclusions

Splenectomy should be considered a safe and efficacious approach for ES.

Splenectomy in the management of Evans syndrome in adults: Long-term follow up of 32 patients

On the basis of the characters of dentinal microstructures, a new Three-Parameter-Solid viscoelastic mechanics model which can predict strain creep, stress relaxation and instant elasticity with anisotropic constitutive relation for the human dentin is developed in this paper The porous protein-mineral model is adopted to obtain the independent dentinal viscoelastic moduli based on its microstructural characters The influencing mechanisms and the viscoelastic properties of the microstructural dentin are also evaluated by the Three-Parameter-Solid viscoelastic model The viscoelastic predictive results obtained from the Three-Parameter-Solid viscoelastic model agree well with those from the experimental investigation in both wet and dry situations

Xin Wang

Papers

The role of tissue factor expression in the invasive and metastatic ability of colorectal carcinoma

Establishment of drug screening assay and pharmacodynamic evaluation method targeting influenza RNA polymerase

Splenectomy in the management of Evans syndrome in adults: Long-term follow up of 32 patients

Evaluation of Dentinal Viscoelastic Properties Based on its Microstructural Characters

Photodissociation spectra of the complexes Mg+-NCSCH3 and Ca+-NCSCH3