A Multiscale Factorization Method for Simulating Mesoscopic Systems with Atomic Precision

Mesoscopic $N-$atom systems derive their structural and dynamical properties from processes coupled across multiple scales in space and time. An efficient method for understanding these systems in the friction dominated regime from the underlying N-atom formulation is presented. The method integrates notions of multiscale analysis, Trotter factorization, and a hypothesis that the momenta conjugate to coarse-grained variables can be treated as a stationary random process. The method is demonstrated for Lactoferrin, Nudaurelia Capensis Omega Virus, and Cowpea Chlorotic Mottle Virus to assess its accuracy and scaling with system size.Comment: This is the latest version with improved convergence analysi

ProtoMD: A Prototyping Toolkit for Multiscale Molecular Dynamics

ProtoMD is a toolkit that facilitates the development of algorithms for multiscale molecular dynamics (MD) simulations. It is designed for multiscale methods which capture the dynamic transfer of information across multiple spatial scales, such as the atomic to the mesoscopic scale, via coevolving microscopic and coarse-grained (CG) variables. ProtoMD can be also be used to calibrate parameters needed in traditional CG-MD methods. The toolkit integrates `GROMACS wrapper' to initiate MD simulations, and `MDAnalysis' to analyze and manipulate trajectory files. It facilitates experimentation with a spectrum of coarse-grained variables, prototyping rare events (such as chemical reactions), or simulating nanocharacterization experiments such as terahertz spectroscopy, AFM, nanopore, and time-of-flight mass spectroscopy. ProtoMD is written in python and is freely available under the GNU General Public License from github.com/CTCNano/proto_md

Is internet job search still ineffective?

While the Internet has been found to reduce trading frictions in a number of other markets, existing research has failed to detect such an effect in the labor market. In this paper, we replicate Kuhn and Skuterud's (2004) study - which found that Internet job search (IJS) was associated with longer unemployment durations in 1998/2000 - using comparable data from a decade later. We find that IJS now appears to be effective: it reduces individual workers' unemployment durations by about 25 percent. This finding is robust to controls for workers' AFQT scores and detailed indicators of Internet access. IJS appears to be most effective in reducing unemployment durations when used to contact friends and relatives, to send out resumes or fill out applications, and also to look at ads. We detect no effect of IJS on wage growth between jobs

<i>Candida albicans</i> fungaemia following traumatic urethral catheterisation in a paraplegic patient with diabetes mellitus and candiduria treated by caspofungin

A 58-year-old paraplegic male, with long-term indwelling urethral catheter, developed catheter block. The catheter was changed, but blood-stained urine was drained intermittently. A long segment of the catheter was seen lying outside his penis, which indicated that the balloon of Foley catheter had been inflated in urethra. The misplaced catheter was removed and a new catheter was inserted correctly. Gentamicin 160 mg was given intravenously; meropenem 1 gram every eight hours was prescribed; antifungals were not given. Twenty hours later, this patient developed distension of abdomen, tachycardia, and hypotension; he was not arousable. Computed tomography of abdomen revealed inflamed uroepithelium of right renal pelvis and ureter, 4 mm lower ureteric calculus with gas in right ureter proximally, and vesical calculus containing gas in its matrix. Urine and blood culture yielded &lt;i&gt;Candida albicans&lt;/i&gt;. Identical sensitivity pattern of both isolates suggested that the source of the bloodstream infection was most likely urine. Both isolates formed consistently high levels of biofilm formation in vitro as assessed using a biofilm biomass stain, and high levels of resistance to voriconazole were observed. Both amphotericin B and caspofungin showed good activity against the biofilms. HbA1c was 111 mmol/mol. This patient was prescribed human soluble insulin and caspofungin 70 mg followed by 50 mg daily intravenously. He recovered fully from candidemia

Contact herbicidal activity optimization of methyl capped polyethylene glycol ester of pelargonic acid

[EN] The loss of important contact herbicides like paraquat opens opportunities for more potentially sustainable solutions demanded by consumers and organizations. Frequently, for adequate weed control, the alternatives to classical synthetic products need well-defined and executed labels and even more detailed use descriptions. One novel candidate with rare contact activity is a pelargonic acid ester of methyl polyethylene glycol (PA-MPEG) with advantages over free pelargonic acid (PA), such as reduced volatility and ease of formulation. Here, we report on the role of the application parameters such as spray volume, rate, sprayer set-up, and climate conditions for weed control with PA-MPEG. At a dose rate of 12.8 kg ae ha¿1 in a spray volume of 500 L ha¿1, control of Digitaria sanguinalis (L.) Scop. and Solanum nigrum L. was excellent. These values for product rate and spray volume are lower than applications with commercial PA herbicides, at equal or better efficacy. Coverage was too low at spray volumes of 100 to 200 L ha¿1, for adequate contact activity of both PA-MPEG and PA. Weed control was significantly increased when PA-MPEG application was made at lower boom height with reduced distance to weed canopy, or under warm and dry climate conditions. The results indicate the potential of PA-MPEG under optimal use conditions as a new contact herbicide in integrated weed management.Open Access funding provided thanks to the CRUE-CSIC agreement with Springer Nature.Campos, J.; Mansour, P.; Verdeguer Sancho, MM.; Baur, P. (2023). Contact herbicidal activity optimization of methyl capped polyethylene glycol ester of pelargonic acid. Journal of Plant Diseases and Protection. 130(1):93-103. https://doi.org/10.1007/s41348-022-00661-093103130

Considering The Effect Of Uncertainty And Variability In The Synthetic Generation Of Influent Wastewater Time Series

The availability of influent wastewater time series is crucial for assessing the performance of a wastewater treatment plant (WWTP) under dynamic flow and loading conditions. Given the difficulty of collecting sufficient data, synthetic generation may be the only option. Usually, the main constituents of the influent time series (e.g. flow, COD, TSS, TKN) show periodic, auto-correlation, and cross-correlation structures in time. Therefore researchers have used statistical models (e.g. auto-regressive time series models) for random generation of the influent time series. However, these regular patterns in time could be significantly distorted during rain events (wet weather flow (WWF) conditions) in which the amount and frequency of rainfall affects the flow and other constituents of the influent. To tackle this problem, a hybrid of statistical and conceptual modeling techniques was adopted. The time series of rainfall and influent in DWF conditions (i.e. inputs to the conceptual model) were generated using two types of statistical models (a periodic-multivariate time series model for influent in DWF conditions and a two-state Markov chain-exponential model for rainfall). These two time series serve as inputs to a conceptual model for generation of influent time series during WWF conditions. The effect of total model uncertainty on the generated outputs was also taken into account through a Bayesian calibration and communicated to the user by constructing uncertainty bands with a desired level of confidence. The proposed influent generator is a powerful tool for realistic generation of the influent time series and is well-suited for probabilistic design of WWTPs as it considers both the effect of input variability (i.e. time variation in rainfall and influent composition during DWF) and total model uncertainty in the generation of the influent

Comparison of the 2005 growth charts for Saudi children and adolescents to the 2000 CDC growth charts

Background and objectives: The 2000 CDC growth charts for the United States, a revision of the National Center for Health Statistics/World Health Organization (NCHS/WHO) growth charts, were released in 2002 to replace the NCHS/WHO charts. We evaluated the differences between the CDC growth charts and the Saudi 2005 reference to determine the implications of using the 2000 CDC growth charts in Saudi children and adolescents. Subjects and methods: The Saudi reference was based on a cross-sectional representative sample of the Saudi population of healthy children and adolescents from birth to 19 years of age. Measurements of the length/ stature, weight and head circumference were performed according to expert recommendations. The CDC charts from birth to 20 years were based on a cross-sectional representative national sample from five sources collected between 1963 and 1994. The data from the CDC study including the 3rd, 5th, 50th, 95th, and 97th percentiles were plotted against the corresponding percentiles on the Saudi charts for the weight for age, height for age, weight for height for children from 0 to 36 months and weight for age, stature for age and body mass index for children 2 to 19 years of age. Results: There were major differences between the two growth charts. The main findings were the upward shift of the lower percentiles of the CDC curves and the overlap or downward shift of the upper percentiles, especially for weight, weight for height, and BMI. Conclusions: The use of the 2000 CDC growth charts for Saudi children and adolescents increases the prevalence of undernutrition, stunting, and wasting, potentially leading to unnecessary referrals, investigations and parental anxiety. The increased prevalence of overweight and obesity is alarming and needs further investigation