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https://www.readbyqxmd.com/read/28922667/integrated-strategy-for-mutagenicity-prediction-applied-to-food-contact-chemicals
#1
Serena Manganelli, Benoît Schilter, Emilio Benfenati, Alberto Manganaro, Elena Lo Piparo
Food contamination due to unintentional leakage of chemicals from food contact materials (FCM) is a source of increasing concern. Since for many of these substances, only limited or no toxicological data are available, the development of alternative methodologies to establish rapidly and cost-efficiently level of safety concern is critical to ensure adequate consumer protection. Computational toxicology methods are considered the most promising solutions to cope with this data gap. In particular, mutagenicity assessment has a particular relevance and is a mandatory requirement for all substances released from plastic FCM, regardless how low migration and exposure are...
September 18, 2017: ALTEX
https://www.readbyqxmd.com/read/28922664/patchy-particles-made-by-colloidal-fusion
#2
Zhe Gong, Theodore Hueckel, Gi-Ra Yi, Stefano Sacanna
Patches on the surfaces of colloidal particles provide directional information that enables the self-assembly of the particles into higher-order structures. Although computational tools can make quantitative predictions and can generate design rules that link the patch motif of a particle to its internal microstructure and to the emergent properties of the self-assembled materials, the experimental realization of model systems of particles with surface patches (or 'patchy' particles) remains a challenge. Synthetic patchy colloidal particles are often poor geometric approximations of the digital building blocks used in simulations and can only rarely be manufactured in sufficiently high yields to be routinely used as experimental model systems...
September 18, 2017: Nature
https://www.readbyqxmd.com/read/28922600/ptml-model-for-proteome-mining-of-b-cell-epitopes-and-theoretic-experimental-study-of-bm86-protein-sequences-from-colima-mexico
#3
Saúl Gabriel Martínez, Esvieta Tenorio-Borroto, Alberto Barbabosa Pliego, Hector Diaz-Albiter, Juan C Vazquez-Chagoyan, Humbert Gonzalez-Diaz
In this work, we developed a general Perturbation Theory and Machine Learning (PTML) method for data mining of proteomes, in order to discover new B-cell epitopes useful for vaccine design. The method predicts the epitope activity εq(cqj) of one query peptide (q-peptide) in a set of experimental query conditions (cqj). The method uses as input the sequence of the q-peptide. The method also uses as input information about the sequence and epitope activity εr(crj) of a peptide of reference (r-peptide) assayed on similar experimental conditions (crj)...
September 18, 2017: Journal of Proteome Research
https://www.readbyqxmd.com/read/28922553/programmable-nucleic-acid-based-polygons-with-controlled-neuroimmunomodulatory-properties-for-predictive-qsar-modeling
#4
Morgan Brittany Johnson, Justin R Halman, Emily Satterwhite, Alexey V Zakharov, My N Bui, Kheiria Benkato, Victoria Goldsworthy, Taejin Kim, Enping Hong, Marina A Dobrovolskaia, Emil F Khisamutdinov, Ian Marriott, Kirill A Afonin
In the past few years, the study of therapeutic RNA nanotechnology has expanded tremendously to encompass a large group of interdisciplinary sciences. It is now evident that rationally designed programmable RNA nanostructures offer unique advantages in addressing contemporary therapeutic challenges such as distinguishing target cell types and ameliorating disease. However, to maximize the therapeutic benefit of these nanostructures, it is essential to understand the immunostimulatory aptitude of such tools and identify potential complications...
September 18, 2017: Small
https://www.readbyqxmd.com/read/28922515/increased-resource-use-efficiency-amplifies-positive-response-of-aquatic-primary-production-to-experimental-warming
#5
James M Hood, Jonathan P Benstead, Wyatt F Cross, Alexander D Huryn, Philip W Johnson, Gísli M Gíslason, James R Junker, Daniel Nelson, Jón S Ólafsson, Chau Tran
Climate warming is affecting the structure and function of river ecosystems, including their role in transforming and transporting carbon (C), nitrogen (N), and phosphorus (P). Predicting how river ecosystems respond to warming has been hindered by a dearth of information about how otherwise well-studied physiological responses to temperature scale from organismal to ecosystem levels. We conducted an ecosystem-level temperature manipulation to quantify how coupling of stream ecosystem metabolism and nutrient uptake responded to a realistic warming scenario...
September 18, 2017: Global Change Biology
https://www.readbyqxmd.com/read/28922394/sequence-features-of-viral-and-human-internal-ribosome-entry-sites-predictive-of-their-activity
#6
Alexey A Gritsenko, Shira Weingarten-Gabbay, Shani Elias-Kirma, Ronit Nir, Dick de Ridder, Eran Segal
Translation of mRNAs through Internal Ribosome Entry Sites (IRESs) has emerged as a prominent mechanism of cellular and viral initiation. It supports cap-independent translation of select cellular genes under normal conditions, and in conditions when cap-dependent translation is inhibited. IRES structure and sequence are believed to be involved in this process. However due to the small number of IRESs known, there have been no systematic investigations of the determinants of IRES activity. With the recent discovery of thousands of novel IRESs in human and viruses, the next challenge is to decipher the sequence determinants of IRES activity...
September 18, 2017: PLoS Computational Biology
https://www.readbyqxmd.com/read/28922347/pearl-millet-genome-sequence-provides-a-resource-to-improve-agronomic-traits-in-arid-environments
#7
Rajeev K Varshney, Chengcheng Shi, Mahendar Thudi, Cedric Mariac, Jason Wallace, Peng Qi, He Zhang, Yusheng Zhao, Xiyin Wang, Abhishek Rathore, Rakesh K Srivastava, Annapurna Chitikineni, Guangyi Fan, Prasad Bajaj, Somashekhar Punnuri, S K Gupta, Hao Wang, Yong Jiang, Marie Couderc, Mohan A V S K Katta, Dev R Paudel, K D Mungra, Wenbin Chen, Karen R Harris-Shultz, Vanika Garg, Neetin Desai, Dadakhalandar Doddamani, Ndjido Ardo Kane, Joann A Conner, Arindam Ghatak, Palak Chaturvedi, Sabarinath Subramaniam, Om Parkash Yadav, Cécile Berthouly-Salazar, Falalou Hamidou, Jianping Wang, Xinming Liang, Jérémy Clotault, Hari D Upadhyaya, Philippe Cubry, Bénédicte Rhoné, Mame Codou Gueye, Ramanjulu Sunkar, Christian Dupuy, Francesca Sparvoli, Shifeng Cheng, R S Mahala, Bharat Singh, Rattan S Yadav, Eric Lyons, Swapan K Datta, C Tom Hash, Katrien M Devos, Edward Buckler, Jeffrey L Bennetzen, Andrew H Paterson, Peggy Ozias-Akins, Stefania Grando, Jun Wang, Trilochan Mohapatra, Wolfram Weckwerth, Jochen C Reif, Xin Liu, Yves Vigouroux, Xun Xu
Pearl millet [Cenchrus americanus (L.) Morrone] is a staple food for more than 90 million farmers in arid and semi-arid regions of sub-Saharan Africa, India and South Asia. We report the ∼1.79 Gb draft whole genome sequence of reference genotype Tift 23D2B1-P1-P5, which contains an estimated 38,579 genes. We highlight the substantial enrichment for wax biosynthesis genes, which may contribute to heat and drought tolerance in this crop. We resequenced and analyzed 994 pearl millet lines, enabling insights into population structure, genetic diversity and domestication...
September 18, 2017: Nature Biotechnology
https://www.readbyqxmd.com/read/28922315/validation-of-fear-of-falling-and-balance-confidence-assessment-scales-in-persons-with-dystonia
#8
M J Boyce, L Lam, F Chang, N Mahant, V S C Fung, L Bradnam
BACKGROUND AND PURPOSE: Falls are problematic for people living with neurological disorders and a fear of falling can impact on actual falls. Fear of falling is commonly assessed using the Falls Self-Efficacy Scale International (FES-I) or the Activities-specific Balance Confidence (ABC) Scale. These scales can predict risk of falling. We aimed to validate the FES-I and the ABC in persons with dystonia. METHODS: We conducted an online survey of people with dystonia, collecting information on demographics, 6-month falls history, dystonia disability, and the FES-I and ABC scales...
October 2017: Journal of Neurologic Physical Therapy: JNPT
https://www.readbyqxmd.com/read/28922157/longer-term-investigation-of-the-value-of-18f-fdg-pet-and-magnetic-resonance-imaging-for-predicting-the-conversion-of-mild-cognitive-impairment-to-alzheimer-s-disease-a-multicenter-study
#9
Yoshitaka Inui, Kengo Ito, Takashi Kato
BACKGROUND: The value of fluorine-18-fluorodeoxyglucose positron emission tomography (18F-FDG-PET) and magnetic resonance imaging (MRI) for predicting conversion of mild cognitive impairment (MCI) to Alzheimer's disease (AD) in longer-term is unclear. OBJECTIVE: To evaluate longer-term prediction of MCI to AD conversion using 18F-FDG-PET and MRI in a multicenter study. METHODS: One-hundred and fourteen patients with MCI were followed for 5 years...
September 11, 2017: Journal of Alzheimer's Disease: JAD
https://www.readbyqxmd.com/read/28922082/combinatorial-peptide-based-epitope-mapping-from-ebola-virus-dna-vaccines-and-infections-reveals-residue-level-determinants-of-antibody-binding
#10
Daniel R Ripoll, Daniel A J Mitchell, Lesley C Dupuy, Anders Wallqvist, Connie Schmaljohn, Sidhartha Chaudhury
Ebola virus (EBOV) infection is highly lethal and results in severe febrile bleeding disorders that affect humans and non-human primates. One of the therapeutic approaches for treating EBOV infection focus largely on cocktails of monoclonal antibodies (mAbs) that bind to specific regions of the EBOV glycoprotein (GP) and neutralize the virus. Recent structural studies using cryo-electron microscopy have identified key epitopes for several EBOV mAbs. While such information has yielded deep insights into antibody binding, limitations on resolution of these structures often preclude a residue-level analysis of EBOV epitopes...
September 18, 2017: Human Vaccines & Immunotherapeutics
https://www.readbyqxmd.com/read/28921998/modeling-bivariate-change-in-individual-differences-prospective-associations-between-personality-and-life-satisfaction
#11
Hilda Osafo Hounkpatin, Christopher J Boyce, Graham Dunn, Alex M Wood
A number of structural equation models have been developed to examine change in 1 variable or the longitudinal association between 2 variables. The most common of these are the latent growth model, the autoregressive cross-lagged model, the autoregressive latent trajectory model, and the latent change score model. The authors first overview each of these models through evaluating their different assumptions surrounding the nature of change and how these assumptions may result in different data interpretations...
September 18, 2017: Journal of Personality and Social Psychology
https://www.readbyqxmd.com/read/28921989/universal-calibration-of-computationally-predicted-n-1s-binding-energies-for-interpretation-of-xps-experimental-measurements
#12
Jing Zhao, Fei Gao, Sidharam Pundlik Pujari, Han Zuilhof, Andrew Teplyakov
Computationally predicted N 1s core level energies are commonly used to interpret the experimental measurements obtained with X-ray photoelectron spectroscopy. This work compares the application of Koopmans' theorem to core electrons using the B3LYP functional with two commonly used basis sets, analyses the factors relevant to the comparison of the computational with experimental data, and presents several correlations that allow an accurate prediction of the N 1s binding energy. The first correlation is obtained with a series of known nitrogen-containing functional groups on well-characterized organic monolayers...
September 18, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28921985/computer-aided-identification-and-lead-optimization-of-dual-murine-double-minute-2-and-4-binders-structure-activity-relationship-studies-and-pharmacological-activity
#13
Mariateresa Giustiniano, Simona Daniele, Sveva Pelliccia, Valeria La Pietra, Deborah Pietrobono, Diego Brancaccio, Sandro Cosconati, Anna Messere, Stefano Giuntini, Linda Cerofolini, Marco Fragai, Claudio Luchinat, Sabrina Taliani, Giuseppe La Regina, Federico Da Settimo, Romano Silvestri, Claudia Martini, Ettore Novellino, Luciana Marinelli
The function of p53 protein, also known as "genome guardian", might be impaired by the over-expression of its primary cellular inhibitor, the murine double minute 2 protein (MDM2). However, the recent finding that MDM2-selective inhibitors induce high levels of its homolog MDM4, prompt us to identify, through a receptor-based virtual screening on an in house dababase, dual MDM2/MDM4 binders. Compound 1 turned out to possess an IC50 of 93.7 nM and of 4.6 nM on MDM2 and MDM4 respectively. A series of compounds were synthetized to optimize its activity on MDM2...
September 18, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28921977/photoinduced-bimolecular-electron-transfer-in-ionic-liquids
#14
Boning Wu, Mark Maroncelli, Edward W Castner
The present work seeks to better understand the role of solute diffusion and solvation dynamics on bimolecular electron transfer in ionic liquids (ILs). Steady-state and time-resolved measurements of the reductive fluorescence quenching of five fluorophores ("F") by six quenchers ("Q"; electron donors) are reported in acetonitrile and two ionic liquids, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide and trihexyl(tetradecyl)phosphonium bis(trifluoromethylsulfonyl)amide. Data were collected on 66 different F-Q-solvent systems, which span a 2...
September 18, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28921966/tool-for-rapid-analysis-of-glycopeptide-by-permethylation-trap-via-one-pot-site-mapping-and-glycan-analysis
#15
Asif Shajahan, Nitin Tatyaso Supekar, Christian Heiss, Mayumi Ishihara, Parastoo Azadi
To overcome the challenges in the analysis of protein glycosylation, we have developed a comprehensive and universal tool through permethylation of glycopeptides and their tandem mass spectrometric analysis. This method has the potential to simplify glycoprotein analysis by integrating glycan sequencing and glycopeptide analysis in a single experiment. Moreover, glycans with unique glycosidic linkages, particularly from prokaryotes, which are resistant to enzymatic or chemical release, could also be detected and analyzed by this methodology...
September 18, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/28921846/improvement-of-polytrauma-management-quality-inspection-of-a-newly-introduced-course-concept
#16
Ingo Gräff, Shahab Ghamari, Sylvia Schacher, Procula Glien, Rolf Fimmers, Torsten Baehner, Se-Chan Kim
RATIONALE, AIMS, AND OBJECTIVES: A systematic literature search for training course concepts for care of severely injured and severely ill patients respecting improvement of process and outcome yielded little data. For several years, the University Hospital of Bonn has hosted a shock-room management course which, on the one hand, communicates human factor aspects and, on the other hand, pursues interdisciplinary and interprofessional team training. The Bonn shock-room management course (BSM-course®) differs from other courses in both format and principles...
September 17, 2017: Journal of Evaluation in Clinical Practice
https://www.readbyqxmd.com/read/28921756/temporal-alignment-of-anticipatory-motor-cortical-beta-lateralisation-in-hidden-visual-motor-sequences
#17
Simone G Heideman, Freek van Ede, Anna C Nobre
Performance improves when participants respond to events that are structured in repeating sequences, suggesting that learning can lead to proactive anticipatory preparation. Whereas most sequence-learning studies have emphasized spatial structure, most sequences also contain a prominent temporal structure. We used MEG to investigate spatial and temporal anticipatory neural dynamics in a modified serial reaction-time (SRT) task. Performance and brain activity were compared between blocks with learned spatial-temporal sequences and blocks with new sequences...
September 16, 2017: European Journal of Neuroscience
https://www.readbyqxmd.com/read/28921699/morphological-determinants-of-carrier-frequency-signal-in-katydids-orthoptera-a-comparative-analysis-using-biophysical-evidence
#18
Fernando Montealegre-Z, Jessica Ogden, Thorin Jonsson, Carl D Soulsbury
Male katydids produce mating calls by stridulation using specialized structures on the forewings. The right wing (RW) bears a scraper connected to a drum-like cell known as the mirror and a left wing (LW) that overlaps the RW and bears a serrated vein on the ventral side, the stridulatory file. Sound is generated with the scraper sweeping across the file, producing vibrations that are amplified by the mirror. Using this sound generator, katydids exploit a range of song carrier frequencies (CF) unsurpassed by any other insect group, with species singing as low as 600 Hz and others as high as 150 kHz...
September 16, 2017: Journal of Evolutionary Biology
https://www.readbyqxmd.com/read/28921650/antibody-drug-conjugates-as-cancer-therapeutics-past-present-and-future
#19
Heather E Vezina, Monette Cotreau, Tae H Han, Manish Gupta
Antibody-drug conjugates (ADCs) represent an innovative therapeutic approach that provides novel treatment options and hope for patients with cancer. By coupling monoclonal antibodies (mAbs) to cytotoxic small-molecule payloads with a plasma-stable linker, ADCs offer the potential for increased drug specificity and fewer off-target effects than systemic chemotherapy. As evidence for the potential of these therapies, many new ADCs are in various stages of clinical development. Because their structure poses unique challenges to pharmacokinetic and pharmacodynamic characterization, it is critical to recognize the differences between ADCs and conventional chemotherapy in the design of ADC clinical development strategies...
October 2017: Journal of Clinical Pharmacology
https://www.readbyqxmd.com/read/28921403/biochar-composites-with-nano-zerovalent-iron-and-eggshell-powder-for-nitrate-removal-from-aqueous-solution-with-coexisting-chloride-ions
#20
Munir Ahmad, Mahtab Ahmad, Adel R A Usman, Abdullah S Al-Faraj, Adel S Abduljabbar, Mohammad I Al-Wabel
Biochar (BC) was produced from date palm tree leaves and its composites were prepared with nano zerovalent iron (nZVI-BC) and hen eggshell powder (EP-BC). The produced BC and its composites were characterized by SEM, XRD, BET, and FTIR for surface structural, mineralogical, and chemical groups and tested for their efficiency for nitrate removal from aqueous solutions in the presence and absence of chloride ions. The incidence of graphene and nano zerovalent iron (Fe(0)) in the nZVI-BC composite was confirmed by XRD...
September 18, 2017: Environmental Science and Pollution Research International
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