Are Construction Managers from Mars and Workers from Venus? Exploring Differences in Construction Safety Perception of Two Key Field Stakeholders.

Persisting high rates of worksite accidents and injuries in construction projects indicate the urge to investigate the root causes and revisit safety practices in this industry. Consonance in perceptions and safety approaches has been identified as a fundamental factor in boosting projects' safety. Discrepancies between how different elements of construction safety are perceived and handled by the key stakeholders, namely managers and workers, could be detrimental to worksite safety.

Renovation in hospitals: Training construction crews to work in health care facilities.

Background: Health care facilities require frequent renovations to maintain or enhance their service, and to meet the dynamic demands of their patients. Construction activities in active health care facilities are a significant contributor to various challenges that range from infection to death. It is therefore essential to minimize the adverse impacts of construction activities on health care units as well as their adjacent sites.

Investigation of kinetics and absorption isotherm models for hydroponic phytoremediation of waters contaminated with sulfate.

Two common wetland plants, Pampas Grass (Cortaderia selloana) and Lucky Bamboo (Dracaena sanderiana), were used in hydroponic cultivation systems for the treatment of simulated high-sulfate wastewaters. Plants in initial experiments at pH 7.0 removed sulfate more efficiently compared to the same experimental conditions at pH 6.

Thermodynamic and Kinetic Stabilities of G-Quadruplexes in Apolar Solvents.

In contrast to more polar media, G-quadruplex assembly reveals remarkably high thermodynamic and kinetic stability in toluene solutions. Depending on the substituents installed at the lipophilic guanosine, either a dodecamer or an octamer complex is formed in the presence of K or Na salts that resist conditions of high dilution and elevated temperatures without exhibiting significant dissociation. Moreover, kinetic exchange between complexed and uncomplexed G is slow enough in NMR to monitor G-quadruplex formation along a day time scale.

A simple graphical approach to predict local residue conformation using NMR chemical shifts and density functional theory.

The dependency of amino acid chemical shifts on φ and ψ torsion angle is, independently, studied using a five-residue fragment of ubiquitin and ONIOM(DFT:HF) approach. The variation of absolute deviation of (13) C(α) chemical shifts relative to φ dihedral angle is specifically dependent on secondary structure of protein not on amino acid type and fragment sequence. This dependency is observed neither on any of (13) C(β) , and (1) H(α) chemical shifts nor on the variation of absolute deviation of (13) C(α) chemical shifts relative to ψ dihedral angle.

Interfacial thermal transport and structural preferences in carbon nanotube-polyamide-6,6 nanocomposites: how important are chemical functionalization effects?

We employ reverse nonequilibrium molecular dynamics simulations to investigate the interfacial heat transfer in composites formed by an ungrafted or a grafted carbon nanotube which is surrounded by oligomeric polyamide-6,6 chains. The structural properties of the polymer matrix and the grafted chains are also studied. The influence of the grafting density, the length of the grafted chains as well as their chemical composition on the interfacial thermal conductivity (λi) are in the focus of our computational study.

A metabolic study on colon cancer using (1)h nuclear magnetic resonance spectroscopy.

Background. Colorectal carcinoma is the third cause of cancer deaths in the world. For diagnosis, invasive methods like colonoscopy and sigmoidoscopy are used, and noninvasive screening tests are not very accurate.

NMR based metabonomics study on celiac disease in the blood serum.

Aim: The aim of this study is to look for the proper methods that would be a major step towards untreated CD diagnosis and seek the metabolic biomarkers causes of CD and compare them to control group.

Background: Celiac disease (CD) is a common autoimmune disorder that is not easily diagnosed using the clinical tests.

Patients And Methods: Thirty cases and 30 controls were entered into this study.

The concentration of serum zinc in celiac patients compared to healthy subjects in Tehran.

Aim: This study evaluated serum levels of zinc in patient with CD compare to healthy subjects.

Background: Celiac disease (CD) is characterized by small intestinal malabsorption of nutrients as a consequence of ingestion of wheat gluten. Zinc is an essential trace element that it has vital biological functions.

1H NMR based metabolic profiling in Crohn's disease by random forest methodology.

The present study was designed to search for metabolic biomarkers and their correlation with serum zinc in Crohn's disease patients. Crohn's disease (CD) is a form of inflammatory bowel disease that may affect any part of the gastrointestinal tract and can be difficult to diagnose using the clinical tests. Thus, introduction of a novel diagnostic method would be a major step towards CD treatment.

Transversal thermal transport in single-walled carbon nanotube bundles: influence of axial stretching and intertube bonding.

Using reverse nonequilibrium molecular dynamics simulations the influence of intermolecular bridges on the thermal conductivity (λ) in carbon nanotube (CNT) bundles has been investigated. The chosen cross linkers (CH2, O, CO) strengthen the transversal energy transport relative to the one in CNT bundles without bridges. The results showed that λ does not increase linearly with the linker density.

Advantage of Applying OSC to (1)H NMR-Based Metabonomic Data of Celiac Disease.

Background: Celiac disease (CD) is a disorder associated with body reaction to gluten. After the gluten intake, an immune reaction against the protein occurs and damages villi of small intestine in celiac patients gradually.

Objectives: The OSC, a filtering method for minimization of inter- and intra-spectrometer variations that influence on data acquisition, was applied to biofluid NMR data of CD patients.

Layer selection effect on solid state 13C and 15N chemical shifts calculation using ONIOM approach.

Solid state (13)C and (15)N chemical shifts of uracil and imidazole have been calculated using a 2-layer ONIOM approach at 32 levels of theory. The effect of electron correlation between two layers has been investigated by choosing two different kinds of layer selection. Factorial design has been applied as a multivariate technique to analyze the effect of wave function and layer selection on solid state (13)C and (15)N chemical shifts calculations.

Metabonomics based NMR in Crohn's disease applying PLS-DA.

Aim: The aim of this study was to search for metabolic biomarkers of Crohn's disease (CD).

Background: Crohn's disease (CD) is a type of inflammatory bowel disease that causing a wide variety of symptoms. CD can influence any part of the gastrointestinal tract from mouth to anus.

A metabonomics investigation of multiple sclerosis by nuclear magnetic resonance.

Multiple sclerosis (MS) is a nervous system disease that affects the fatty myelin sheaths around the axons of the brain and spinal cord, leading to demyelination and a broad range of signs and symptoms. MS can be difficult to diagnose because its signs and symptoms may be similar to other medical problems. To find out which metabolites in serum are effective for the diagnosis of MS, we utilized metabolic profiling using proton nuclear magnetic resonance spectroscopy ((1)H-NMR).

Early detection of immunization: a study based on an animal model using 1H nuclear magnetic resonance spectroscopy.

Vaccines require a period of at least three months for clinical trials, hence a method that can identify elicitation of immune response a few days after the first dose is a necessity. Evolutionary variable selections are modeling approaches for proper manipulation of available data which were used to set up an animal model for classification of time dependent 1HNMR metabolomic profiles and pattern recognition of fluctuations of metabolites in two groups of male rabbits. One group of rabbits was immunized with human red blood cells and the other used as control.

Dynamic stereochemistry of rutin (vitamin P) in solution: theoretical approaches and experimental validation.

Rutin, vitamin P, was extracted from Salvia macrosiphon and identified by (1)H, (13)C, (1)H-(1)H COSY, HMQC, and HMBC spectroscopy. In parallel, density functional theory (DFT) using B(3)LYP functional and split-valance 6-311G * * basis set has been used to optimize the structures and conformers of rutin. Also experimental and theoretical methods have been used to correlate the dependencies of (1)J, (2)J, and (3)J involving (1)H and (13)C on the C5''-C6'' (omega), C6''-O6'' (theta), and C1'''-O6'' (phi) torsion angles in the glycosidic moiety.

Magnetic resonance tensors in uracil: calculation of 13C, 15N, 17O NMR chemical shifts, 17O and 14N electric field gradients and measurement of 13C and 15N chemical shifts.

The experimental (13)C NMR chemical shift components of uracil in the solid state are reported for the first time (to our knowledge), as well as newer data for the (15)N nuclei. These experimental values are supported by extensive calculated data of the (13)C, (15)N and (17)O chemical shielding and (17)O and (14)N electric field gradient (EFG) tensors. In the crystal, uracil forms a number of strong and weak hydrogen bonds, and the effect of these on the (13)C and (15)N chemical shift tensors is studied.

DFT calculations as a powerful technique to probe the crystal structure of Al(acac)3.

(27)Al, (17)O and (13)C chemical shieldings of aluminum acetylacetonate complex, Al(acac)(3), were calculated at some Density Functional Theory (DFT) levels of theory. In these calculations the X-ray structures of its different polymorphs were used. Using these calculated data observed discrepancies between the X-ray crystallography and solid state NMR experiment were explained in terms of the quality of the NMR data.

Theoretical 13C chemical shift, 14N, and 2H quadrupole coupling- constant studies of hydrogen bonding in L-alanylglycine dipeptide.

(13)C chemical shieldings and (14)N and (2)H electric field gradient (EFG) tensors of L-alanylglycine (L-alagly) dipeptide were calculated at RHF/6-31 + + G** and B3LYP/6-31 + + G** levels of theory respectively. For these calculations a crystal structure of this dipeptide obtained from X-ray crystallography was used. Atomic coordinates of different clusters containing several L-alagly molecules were used as input files for calculations.

Dynamic stereochemistry of erigeroside by measurement of 1H-1H and 13C-1H coupling constants.

Erigeroside was extracted from Satureja khuzistanica Jamzad (Marzeh Khuzistani in Persian, family of lamiaceae), and (1)H, (13)C, (13)C{(1)H}, (1)H-(1)H COSY, HMQC and J-HMBC were obtained to identify this compound and determine a complete set of J-coupling constants ((1)J(C-H), (2)J(C-H), (3)J(C-H) and (3)J(H-H)) values within the exocyclic hydroxymethyl group (CH(2)OH) and anomeric center. In parallel, density functional theory (DFT) using B3LYP functional and split-valance 6-311++G** basis set has been used to optimized the structures and conformers of erigeroside. In all calculations solvent effects were considered using a polarized continuum (overlapping spheres) model (PCM).

New Karplus equations for 2JHH, 3JHH, 2JCH, 3JCH, 3JCOCH, 3JCSCH, and 3JCCCH in some aldohexopyranoside derivatives as determined using NMR spectroscopy and density functional theory calculations.

The (1)H-(13)C coupling constants of methyl alpha- and beta-pyranosides of D-glucose and D-galactose have been measured by one-dimensional and two-dimensional (1)H-(13)C heteronuclear zero and double quantum, phase sensitive J-HMBC spectra to determine a complete set of coupling constants ((1)J(CH), (2)J(CH), (3)J(CH), (2)J(HH), and (3)J(HH)) within the exocyclic hydroxymethyl group (CH(2)OH) for each compound. In parallel with these experimental studies, structure, energy, and potential energy surfaces of the hydroxymethyl group for these compounds were determined employing quantum mechanical calculations at the B3LYP level using the 6-311++G( * *) basis set. Values of the vicinal coupling constants involving (1)H and (13)C in the C5-C6 (omega) and C6-O6 (theta) torsion angles in the aldohexopyranoside model compounds were calculated with water as the solvent using the PCM method.