Monte-Carlo Simulation of Pulsed Laser Deposition

Using the Monte Carlo method, we have studied the pulsed laser deposition process at the sub-monolayer regime. In our simulations, dissociation of an atom from a cluster is incorporated. Our results indicate that the pulsed laser deposition resembles molecular beam epitaxy at very low intensity, and that it is characteristically different from molecular beam epitaxy at higher intensity. We have also obtained the island size distributions. The scaling function for the island size distribution for pulsed laser deposition is different from that of molecular beam epitaxy.Comment: 15 pages, 8 figure

Explicit expressions for the minimum efficiency and most penetrating particle size of Nuclepore filters

Nuclepore filters are capillary pore membrane filters with an array of microscopic cylindrical holes of uniform diameters. Their structure is suitable for particle collection and ensuing offline analyses, therefore they are being widely used for exposure assessment of engineered nanoparticles, ambient PM2.5, virus, bacteria, asbestos, etc., as well as in powder manufacturing industries. However, there exists a particle size range in which all the filtration capture mechanisms are not effective. This size is the most penetrating particle size (MPPS), which corresponds to the minimum efficiency (ME) of the filter. Both MPPS and ME are important parameters for a user to select an adequate Nuclepore filter and preferred operating conditions. For rapid estimation of the MPPS and ME, we derived their explicit expressions by simplifying the formulas for the impaction, diffusion and interception deposition and differentiating the combined efficiency with respect to the particle size. The comparison between the experimental data and the prediction from the explicit expressions shows the explicit expressions can provide MPPS for a wide range of filter properties (pore radius, porosity and length) and filtration conditions (particle density, face velocity and temperature). The ME can also be estimated satisfactorily when a simplified term of filter surface diffusion deposition is further considered. By the explicit expressions of MPPS and ME, a quick screening for selecting a Nuclepore filter with the proper properties and suitable filtration conditions can be easily achieved. From the theoretical point of view, the explicit expressions facilitate better understanding of the effects of filter properties and conditions on the filtration characteristic

Network community cluster-based analysis for the identification of potential leukemia drug targets

Leukemia is a hematologic cancer which develops in blood tissue and causes rapid generation of immature and abnormal-shaped white blood cells. It is one of the most prominent causes of death in both men and women for which there is currently not an effective treatment. For this reason, several therapeutical strategies to determine potentially relevant genetic factors are currently under development, as targeted therapies promise to be both more effective and less toxic than current chemotherapy. In this paper, we present a network community cluster-based analysis for the identification of potential gene drug targets for acute lymphoblastic leukemia and acute myeloid leukemia.Peer ReviewedPostprint (author's final draft

Interlaboratory comparison to evaluate the methodology for determination of the media filtration efficiency against nanoparticles

Current international standards dealing with efficiency test for filters and filter media focus on measurement of the minimum efficiency at the most penetrating particle size. The available knowledge and instruments provide a solid base for development of test methods to determine the effectiveness of filtration media against airborne nanoparticles down to single-digit nanometer range. An interlaboratory evaluation was performed in the framework of the European Mandate M/461 activities, within the Technical Committee 195 of European Committee for Standardization (CEN/TC195). The purpose was to develop a methodology to determine effectiveness of filtration media against air-borne particles in the 3 – 500 nm range. Five different laboratories (Camfil, ETH/Empa, Politecnico di Torino, University of Minnesota, Unifil) participate in the round robin test in order to verify the repeatability and reproducibility of the test method. The qualification of test rig and apparatus was performed prior of the filtration efficiency and air flow resistance measurement tests.Twilled dutch weave wire mesh was chosen to perform the validation filtration efficiency tests so as to ensure high uniformity of the samples being tested by each different laboratory. We present the experimental data with the discussion about their validity

Thermal and in situ x-ray diffraction analysis of a dimorphic co-crystal 1:1 caffeine-glutaric acid

YesSpurred by the enormous interest in co-crystals from the pharmaceutical industry, many novel co-crystals of active pharmaceutical ingredients have been discovered in recent years and this has in turn led to an increasing number of reports on polymorphs of co-crystals. Hence, a thorough characterization and understanding of co-crystal polymorphs is a valuable step during drug development. The purpose of this study is to perform in situ structural analysis and to determine thermodynamic stability of a dimorphic co-crystal system, 1:1 caffeine-glutaric acid (CA-GA, Forms I and II). We performed thermal and structural characterizations by differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), hot-stage microscopy (HSM), slurry and in situ variable temperature X-ray diffraction (VTXRD). For completeness, we have also re-determined crystal structures of CA-GA Forms I and II at 180 K using single crystal X-ray diffraction. Our results revealed that Form II is stable and Form I is metastable at ambient conditions. Further, the results suggest that the dimorphs are enantiotropically related and the transition temperature is estimated to be 79 Celcius degrees.This work was supported by Science and Engineering Research Council of A*STAR (Agency for Science, Technology and Research), Singapore

A pilot controlled trial of a combination of dense cranial electroacupuncture stimulation and body acupuncture for post-stroke depression

BACKGROUND: Our previous studies have demonstrated the treatment benefits of dense cranial electroacupuncture stimulation (DCEAS), a novel brain stimulation therapy in patients with major depression, postpartum depression and obsessive-compulsive disorder. The purpose of the present study was to further evaluate the effectiveness of DCEAS combined with body acupuncture and selective serotonin reuptake inhibitors (SSRIs) in patients with post-stroke depression (PSD). METHODS: In a single-blind, randomized controlled trial, 43 patients with PSD were randomly assigned to 12 sessions of DCEAS plus SSRI plus body electroacupuncture (n = 23), or sham (non-invasive cranial electroacupuncture, n-CEA) plus SSRI plus body electroacupuncture (n = 20) for 3 sessions per week over 4 weeks. Treatment outcomes were measured using the 17-item Hamilton Depression Rating Scale (HAMD-17), the Clinical Global Impression - Severity scale (CGI-S) and Barthel Index (BI), a measure used to evaluate movement ability associated with daily self-caring activity. RESULTS: DCEAS produced a significantly greater reduction of both HAMD-17 and CGI-S as early as week 1 and CGI-S at endpoint compared to n-CEA, but subjects of n-CEA group exhibited a significantly greater improvement on BI at week 4 than DCEAS. Incidence of adverse events was not different in the two groups. CONCLUSIONS: These results indicate that DCEAS could be effective in reducing stroke patients’ depressive symptoms. Superficial electrical stimulation in n-CEA group may be beneficial in improving movement disability of stroke patients. A combination of DCEAS and body acupuncture can be considered a treatment option for neuropsychiatric sequelae of stroke. TRIAL REGISTRATION: http://www.clinicaltrials.gov, NCT01174394

Structure-based design and synthesis of antiparasitic pyrrolopyrimidines targeting pteridine reductase 1

The treatment of Human African Trypanosomiasis remains a major unmet health need in sub-Saharan Africa. Approaches involving new molecular targets are important and pteridine reductase 1 (PTR1), an enzyme that reduces dihydrobiopterin in Trypanosoma spp. has been identified as a candidate target and it has been shown previously that substituted pyrrolo[2,3-d]pyrimidines are inhibitors of PTR1 from T. brucei (J. Med. Chem. 2010, 53, 221-229). In this study, 61 new pyrrolo[2,3-d]pyrimidines have been prepared, designed with input from new crystal structures of 23 of these compounds complexed with PTR1, and evaluated in screens for enzyme inhibitory activity against PTR1 and in vitro antitrypanosomal activity. 8 compounds were sufficiently active in both screens to take forward to in vivo evaluation. Thus although evidence for trypanocidal activity in a stage I disease model in mice was obtained, the compounds were too toxic to mice for further development