Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]

We demonstrate that a minor modification of the extrapolation proposed by Jensen [(2005): Theor Chem Acc 113:267] yields very reliable estimates of the Hartree-Fock limit in conjunction with correlation consistent basis sets. Specifically, a two-point extrapolation of the form $E_{HF,L}=E_{HF,\infty}+A(L+1)\exp(-9\sqrt{L})$ yields HF limits $E_{HF,\infty}$ with an RMS error of 0.1 millihartree using aug-cc-pVQZ and aug-cc-pV5Z basis sets, and of 0.01 millihartree using aug-cc-pV5Z and aug-cc-pV6Z basis sets.Comment: Theoretical Chemistry Accounts, in pres

Improving SIEM for critical SCADA water infrastructures using machine learning

Network Control Systems (NAC) have been used in many industrial processes. They aim to reduce the human factor burden and efficiently handle the complex process and communication of those systems. Supervisory control and data acquisition (SCADA) systems are used in industrial, infrastructure and facility processes (e.g. manufacturing, fabrication, oil and water pipelines, building ventilation, etc.) Like other Internet of Things (IoT) implementations, SCADA systems are vulnerable to cyber-attacks, therefore, a robust anomaly detection is a major requirement. However, having an accurate anomaly detection system is not an easy task, due to the difficulty to differentiate between cyber-attacks and system internal failures (e.g. hardware failures). In this paper, we present a model that detects anomaly events in a water system controlled by SCADA. Six Machine Learning techniques have been used in building and evaluating the model. The model classifies different anomaly events including hardware failures (e.g. sensor failures), sabotage and cyber-attacks (e.g. DoS and Spoofing). Unlike other detection systems, our proposed work helps in accelerating the mitigation process by notifying the operator with additional information when an anomaly occurs. This additional information includes the probability and confidence level of event(s) occurring. The model is trained and tested using a real-world dataset

The molecular dimension of microbial species: 1. Ecological distinctions among, and homogeneity within, putative ecotypes of Synechococcus inhabiting the cyanobacterial mat of Mushroom Spring, Yellowstone National Park

© 2015 Becraft, Wood, Rusch, Kühl, Jensen, Bryant, Roberts, Cohan and Ward. Based on the Stable Ecotype Model, evolution leads to the divergence of ecologically distinct populations (e.g., with different niches and/or behaviors) of ecologically interchangeable membership. In this study, pyrosequencing was used to provide deep sequence coverage of Synechococcus psaA genes and transcripts over a large number of habitat types in the Mushroom Spring microbial mat. Putative ecological species (putative ecotypes), which were predicted by an evolutionary simulation based on the Stable Ecotype Model (Ecotype Simulation), exhibited distinct distributions relative to temperature-defined positions in the effluent channel and vertical position in the upper 1 mm-thick mat layer. Importantly, in most cases variants predicted to belong to the same putative ecotype formed unique clusters relative to temperature and depth in the mat in canonical correspondence analysis, supporting the hypothesis that while the putative ecotypes are ecologically distinct, the members of each ecotype are ecologically homogeneous. Putative ecotypes responded differently to experimental perturbations of temperature and light, but the genetic variation within each putative ecotype was maintained as the relative abundances of putative ecotypes changed, further indicating that each population responded as a set of ecologically interchangeable individuals. Compared to putative ecotypes that predominate deeper within the mat photic zone, the timing of transcript abundances for selected genes differed for putative ecotypes that predominate in microenvironments closer to upper surface of the mat with spatiotemporal differences in light and O2 concentration. All of these findings are consistent with the hypotheses that Synechococcus species in hot spring mats are sets of ecologically interchangeable individuals that are differently adapted, that these adaptations control their distributions, and that the resulting distributions constrain the activities of the species in space and time

Coupled ocean-atmosphere modeling and predictions

Key aspects of the current state of the ability of global and regional climate models to represent dynamical processes and precipitation variations are summarized. Interannual, decadal, and globalwarming timescales, wherein the influence of the oceans is relevant and the potential for predictability is highest, are emphasized. Oceanic influences on climate occur throughout the ocean and extend over land to affect many types of climate variations, including monsoons, the El Niño Southern Oscillation, decadal oscillations, and the response to greenhouse gas emissions. The fundamental ideas of coupling between the ocean-atmosphere-land system are explained for these modes in both global and regional contexts. Global coupled climate models are needed to represent and understand the complicated processes involved and allow us to make predictions over land and sea. Regional coupled climate models are needed to enhance our interpretation of the fine-scale response. The mechanisms by which large-scale, low-frequency variations can influence shorter timescale variations and drive regionalscale effects are also discussed. In this light of these processes, the prospects for practical climate predictability are also presented.AJMwas supported by theNSFEarth System Modeling Program (OCE1419306) and the NOAA Climate Variability and Prediction Program (NA14OAR4310276). HS thanks the Office of Naval Research for support under N00014-15-1-2588. LPP was supported by “Advanced Studies in Medium and High Latitudes Oceanography” (CAPES 23038.004304/2014-28) and “National Institute of Science andTechnology of the Cryosphere” (CNPq/PROANTAR704222/2009). VM was supported by NOAA grant NA12OAR4310078. TGJ was supported by the U. S. Naval Research Laboratory 6.2 project “Fresh Water Balance in the Coupled Ocean-Atmosphere System” (BE-435-040-62435N-6777) YHT was supported by the MOST grant 106-2111-M-002-001, Taiwan

First High‐Resolution Benthic Habitat Map From the Greenland Shelf (Disko Bay Pilot Study)

A healthy ocean where marine habitats and ecosystems are mapped and protected is one of the UN's Sustainable Development Goals to sustainably use marine resources. Our study presents the first high-resolution benthic habitat map from Greenland integrating analyses of multibeam bathymetry and backscatter data, and ground-truth data including video sled, drop camera and day grab. The pilot area of 30 × 20 km is located on the continental shelf in central Disko Bay, West Greenland and all data were collected in a single, 10-day survey. Multibeam bathymetry data were gridded to a 10 × 10 m resolution, whereas backscatter mosaic was built from a 1 × 1 m grid cell to obtain higher resolution manifestation of seafloor properties. Ground-truth data consisted of 14 video transects, 17 drop camera deployments, and 17 sediment samples. Our results were verified with the published shallow seismic and vibrocore data from the Disko Bay region to link the geological background with the sedimentary environment. We distinguished five physical habitats in the area, based on the distribution of sediment types, water depth with general water masses and morphology. In addition, numerous gas seeps alongside pockmarks were observed in the area, as well as recent iceberg ploughmarks. The identified habitats were associated with two basic communities of benthic fauna, linked primarily to the distribution of sediments and representing hard bottom habitats (sessile fauna) and soft bottom habitats (shrimp/polychaetes). Our study is the first step toward mapping the entire seafloor of Disko Bay to provide a scientific context for the management of seafloor and marine resources

Purposeful selection of variables in logistic regression

This is an Open Access article distributed under the terms of the Creative Commons Attribution Licens

The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds

We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab initio electronic structure methods for polypeptides including proteins. Errors in energy for RHF and MP2 are within 2 kcal/mol for neutral polypeptides and 6 kcal/mol for charged polypeptides similar to FMO but obtained two to five times faster. For proteins, the errors are also within a few kcal/mol of the FMO results. We developed both the RHF and MP2 gradient for EFMO. Compared to ab initio, the EFMO optimized structures had an RMSD of 0.40 and 0.44 {\AA} for RHF and MP2, respectively.Comment: Revised manuscrip

Experience with onabotulinumtoxinA (BOTOX) in chronic refractory migraine: focus on severe attacks

The objective of this study is to analyse our experience in the treatment of refractory chronic migraine (CM) with onabotulinumtoxinA (BTA) and specifically in its effects over disabling attacks. Patients with CM and inadequate response or intolerance to oral preventatives were treated with pericranial injections of 100 U of TBA every 3 months. The dose was increased up to 200 U in case of no response. The patients kept a headache diary. In addition, we specifically asked on the effect of BTA on the frequency of disabling attacks, consumption of triptans and visits to Emergency for the treatment of severe attacks. This series comprises a total of 35 patients (3 males), aged 24–68 years. All except three met IHS criteria for analgesic overuse. The number of sessions with BTA ranged from 2 to 15 (median 4) and nine (26%) responded (reduction of >50% in headache days). However, the frequency of severe attacks was reduced to an average of 46%. Oral triptan consumption (29 patients) was reduced by 50% (from an average of 22 to 11 tablets/month). Those six patients who used subcutaneous sumatriptan reduced its consumption to a mean of 69% (from 4.5 to 1.5 injections per month). Emergency visits went from an average of 3 to 0.4 per trimester (−83%). Six patients complained of mild adverse events, transient local cervical pain being the most common. Although our data must be taken with caution as this is an open trial, in clinical practice treatment of refractory CM with BTA reduces the frequency of disabling attacks, the consumption of triptans and the need of visits to Emergency, which makes this treatment a profitable option both clinically and pharmacoeconomically

Airway resistance at maximum inhalation as a marker of asthma and airway hyperresponsiveness

<p>Abstract</p> <p>Background</p> <p>Asthmatics exhibit reduced airway dilation at maximal inspiration, likely due to structural differences in airway walls and/or functional differences in airway smooth muscle, factors that may also increase airway responsiveness to bronchoconstricting stimuli. The goal of this study was to test the hypothesis that the minimal airway resistance achievable during a maximal inspiration (R_min) is abnormally elevated in subjects with airway hyperresponsiveness.</p> <p>Methods</p> <p>The R_minwas measured in 34 nonasthmatic and 35 asthmatic subjects using forced oscillations at 8 Hz. R_minand spirometric indices were measured before and after bronchodilation (albuterol) and bronchoconstriction (methacholine). A preliminary study of 84 healthy subjects first established height dependence of baseline R_minvalues.</p> <p>Results</p> <p>Asthmatics had a higher baseline R_min% predicted than nonasthmatic subjects (134 ± 33 vs. 109 ± 19 % predicted, p = 0.0004). Sensitivity-specificity analysis using receiver operating characteristic curves indicated that baseline R_minwas able to identify subjects with airway hyperresponsiveness (PC₂₀< 16 mg/mL) better than most spirometric indices (Area under curve = 0.85, 0.78, and 0.87 for R_min% predicted, FEV₁% predicted, and FEF_25-75% predicted, respectively). Also, 80% of the subjects with baseline R_min< 100% predicted did not have airway hyperresponsiveness while 100% of subjects with R_min> 145% predicted had hyperresponsive airways, regardless of clinical classification as asthmatic or nonasthmatic.</p> <p>Conclusions</p> <p>These findings suggest that baseline R_min, a measurement that is easier to perform than spirometry, performs as well as or better than standard spirometric indices in distinguishing subjects with airway hyperresponsiveness from those without hyperresponsive airways. The relationship of baseline R_minto asthma and airway hyperresponsiveness likely reflects a causal relation between conditions that stiffen airway walls and hyperresponsiveness. In conjunction with symptom history, R_mincould provide a clinically useful tool for assessing asthma and monitoring response to treatment.</p

Caspase I-related protease inhibition retards the execution of okadaic acid- and camptothecin-induced apoptosis and PAI-2 cleavage, but not commitment to cell death in HL-60 cells

We have previously reported that the putative cytoprotective protease inhibitor, plasminogen activator inhibitor type 2 (PAI-2), is specifically cleaved during okadaic acid-induced apoptosis in a myeloid leukaemic cell line (Br J Cancer (1994) 70: 834–840). HL-60 cells exposed to okadaic acid and camptothecin underwent morphological and biochemical changes typical of apoptosis, including internucleosomal DNA fragmentation and PAI-2 cleavage. Significant endogenous PAI-2 cleavage was observed 9 h after exposure to okadaic acid; thus correlating with other signs of macromolecular degradation, like internucleosomal DNA fragmentation. In camptothecin-treated cells, PAI-2 cleavage was an early event, detectable after 2 h of treatment, and preceding internucleosomal DNA fragmentation. The caspase I selective protease inhibitor, YVAD-cmk, inhibited internucleosomal DNA fragmentation and PAI-2 cleavage of okadaic acid and camptothecin-induced apoptotic cells. YVAD-cmk rather sensitively and non-toxically inhibited camptothecin-induced morphology, but not okadaic acid-induced morphology. In in vitro experiments recombinant PAI-2 was not found to be a substrate for caspase I. The results suggest that caspase I selective protease inhibition could antagonize parameters coupled to the execution phase of okadaic acid- and camptothecin-induced apoptosis, but not the commitment to cell death. © 1999 Cancer Research Campaig