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https://www.readbyqxmd.com/read/29676911/oniom-investigation-of-the-second-order-nonlinear-optical-responses-of-fluorescent-proteins
#1
Marc de Wergifosse, Edith Botek, Evelien De Meulenaere, Koen Clays, Benoît Champagne
The first hyperpolarizability ( ) of six fluorescent proteins (FPs), namely eGFP, eYFP, SHardonnay, ZsYellow, DsRed, and mCherry, has been calculated to unravel structure-property relationships on their second-order nonlinear optical properties, owing to their potential for multidimensional biomedical imaging. The ONIOM scheme has been employed and several of its refinements have been addressed to incorporate efficiently the effects of the microenvironment on the nonlinear optical responses of the FP chromophore that is embedded in a protective -barrel protein cage...
April 20, 2018: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/29676900/beryllium-free-nonlinear-optical-crystals-a-3-ba-3-li-2-ga-4-b-6-o-20-f-a-k-and-rb-members-of-the-sr-2-be-2-bo-3-2-o-family-with-a-strong-covalent-connection-between-the-%C3%A2-2-li-2-ga-4-b-6-o-20-f-9-double-layers
#2
Xianghe Meng, Fei Liang, Mingjun Xia, Zheshuai Lin
Two gallium-based borates, K3 Ba3 Li2 Ga4 B6 O20 F (I) and Rb3 Ba3 Li2 Ga4 B6 O20 F (II), have been successfully grown in the M2 O (M = K, Rb)-LiF-B2 O3 flux. They can be recognized as the element cosubstitutions of Sr for K/Rb and Ba and of Be for Li and Ga from Sr2 Be2 (BO3 )2 O (SBBO), which uses poisonous beryllium oxide during the synthesis and crystal growth process and also exhibits the problem of structural instability. The isostructural borates crystallize into the noncentrosymmetric space group P6̅2 c, with a = 8...
April 20, 2018: Inorganic Chemistry
https://www.readbyqxmd.com/read/29676834/working-while-unwell-workplace-impairment-in-people-with-severe-asthma
#3
Sarah A Hiles, Erin S Harvey, Vanessa M McDonald, Matthew Peters, Philip Bardin, Paul N Reynolds, John W Upham, Melissa Baraket, Zaheerodin Bhikoo, Jeffrey Bowden, Ben Brockway, Li Ping Chung, Belinda Cochrane, Gloria Foxley, Jeffrey Garrett, Mark Hew, Lata Jayaram, Christine Jenkins, Constance Katelaris, Gregory Katsoulotos, Mariko S Koh, Vicky Kritikos, Marina Lambert, David Langton, Alexis Lara Rivero, Guy B Marks, Peter G Middleton, Aldoph Nanguzgambo, Naghmeh Radhakrishna, Helen Reddel, Janet Rimmer, Anne Marie Southcott, Michael Sutherland, Francis Thien, Peter Ab Wark, Ian A Yang, Elaine Yap, Peter G Gibson
BACKGROUND: Severe asthma affects quality of life; however, its impact on workplace productivity is poorly understood. OBJECTIVE: To compare workplace productivity - absenteeism and presenteeism - and impairment in daily activities in severe and non-severe asthma over time and identify characteristics associated with presenteeism in severe asthma. METHODS: The Severe Asthma Web-based Database (SAWD) is an ongoing observational registry from Australia, New Zealand and Singapore...
April 20, 2018: Clinical and Experimental Allergy: Journal of the British Society for Allergy and Clinical Immunology
https://www.readbyqxmd.com/read/29676718/propionicimonas-ferrireducens-sp-nov-isolated-from-dissimilatory-iron-iii-reducing-microbial-enrichment-obtained-from-paddy-soil
#4
Guo-Wei Zhou, Xiao-Ru Yang, Mohammed A M Wadaan, Wael N Hozzein, Bang-Xiao Zheng, Jian-Qiang Su, Yong-Guan Zhu
A novel strain, designated Y1A-10 4-9-1T , with Gram-stain-positive and rod-shaped cells, was isolated from paddy soil in Yingtan, Jiangxi, China. Cells were 0.15-0.2 µm wide and 1.5-3.3 µm long. The optimal growth temperature was 30 °C and the optimal pH was 7.0. Phylogenetic analysis based on 16S rRNA gene sequences indicated that the novel strain is closely related to Propionicimonas paludicola JCM 11933T (98.57 %). The genomic DNA G+C content was 63.9 mol%. The predominant menaquinone was MK-9(H4) and meso-diaminopimelic acid was present in the cell-wall peptidoglycan layer...
April 20, 2018: International Journal of Systematic and Evolutionary Microbiology
https://www.readbyqxmd.com/read/29676410/newly-proposed-proton-abstraction-roundabout-with-backside-attack-mechanism-for-the-s-n-2-reaction-at-the-nitrogen-center-in-f-nh-2-cl
#5
Yongfang Li, Dunyou Wang
Recent studies have improved our understanding of the mechanism and dynamics of the bimolecular nucleophilic substitution (SN2) reaction at the carbon center. Nonetheless, the SN2 reaction at the nitrogen center has received scarce attention and is less understood. Herein, we propose a new reaction mechanism for the SN2 reaction at the nitrogen center in the F- + NH2Cl reaction using ab initio molecular dynamics calculations. The newly proposed mechanism involves the rotation of NHCl with one proton of NH2Cl abstracted by the nucleophile, followed by the classical backside-attack process...
April 20, 2018: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29675764/performance-of-biotic-indices-in-comparison-to-chemical-based-water-quality-index-wqi-in-evaluating-the-water-quality-of-urban-river
#6
Wan Mohd Hafezul Wan Abdul Ghani, Ahmad Abas Kutty, Mohd Akmal Mahazar, Salman Abdo Al-Shami, Suhaila Ab Hamid
In order to evaluate the water quality of one of the most polluted urban river in Malaysia, the Penchala River, performance of eight biotic indices, Biomonitoring Working Party (BMWP), BMWPThai , BMWPViet , Average Score Per Taxon (ASPT), ASPTThai , BMWPViet , Family Biotic Index (FBI), and Singapore Biotic Index (SingScore), was compared. The water quality categorization based on these biotic indices was then compared with the categorization of Malaysian Water Quality Index (WQI) derived from measurements of six water physicochemical parameters (pH, BOD, COD, NH3 -N, DO, and TSS)...
April 19, 2018: Environmental Monitoring and Assessment
https://www.readbyqxmd.com/read/29675742/specific-c%C3%AE-c-bond-cleavage-of-%C3%AE-carbon-centered-radical-peptides-produced-by-matrix-assisted-laser-desorption-ionization-mass-spectrometry
#7
Keishiro Nagoshi, Mariko Yamakoshi, Kenya Sakamoto, Mitsuo Takayama
Radical-driven dissociation (RDD) of hydrogen-deficient peptide ions [M - H + H]·+ has been examined using matrix-assisted laser dissociation/ionization in-source decay mass spectrometry (MALDI-ISD MS) with the hydrogen-abstracting matrices 4-nitro-1-naphthol (4,1-NNL) and 5-nitrosalicylic acid (5-NSA). The preferential fragment ions observed in the ISD spectra include N-terminal [a] + ions and C-terminal [x]+ , [y + 2]+ , and [w]+ ions which imply that β-carbon (Cβ)-centered radical peptide ions [M - Hβ + H]·+ are predominantly produced in MALDI conditions...
April 19, 2018: Journal of the American Society for Mass Spectrometry
https://www.readbyqxmd.com/read/29675248/hydrogen-bond-structure-dynamics-in-bulk-water-insights-from-ab-initio-simulations-with-coupled-cluster-theory
#8
Jinfeng Liu, Xiao He, John Z H Zhang, Lian-Wen Qi
An accurate and efficient ab initio molecular dynamics (AIMD) simulation of liquid water was made possible using the fragment-based approach (J. F. Liu, X. He and J. Z. H. Zhang, Phys. Chem. Chem. Phys. , 2017, 19 , 11931-11936). In this study, we advance the AIMD simulations using the fragment-based coupled cluster (CC) theory, more accurately revealing the structural and dynamical properties of liquid water under ambient conditions. The results show that the double-donor hydrogen-bond configurations in liquid water are nearly in balance with the single-donor configurations, with a slight bias towards the former...
February 28, 2018: Chemical Science
https://www.readbyqxmd.com/read/29675201/tagging-effects-on-the-mid-infrared-spectrum-of-microsolvated-protonated-methane
#9
Alexander Esser, Harald Forbert, Dominik Marx
Although bare protonated methane is by now essentially understood at the level of intramolecular large-amplitude motion, scrambling dynamics and broadband vibrational spectra, the microsolvated species still offer plenty of challenges. One aspect is the effect of the attached solvent molecules on the infrared absorption spectra of microsolvated CH5 + complexes compared to the bare parent molecule. In this study we analyze, based on ab initio molecular dynamics simulations, protonated methane molecules that have been microsolvated with up to three hydrogen molecules, i...
February 14, 2018: Chemical Science
https://www.readbyqxmd.com/read/29675200/probing-the-origin-of-the-giant-magnetic-anisotropy-in-trigonal-bipyramidal-ni-ii-under-high-pressure
#10
Gavin A Craig, Arup Sarkar, Christopher H Woodall, Moya A Hay, Katie E R Marriott, Konstantin V Kamenev, Stephen A Moggach, Euan K Brechin, Simon Parsons, Gopalan Rajaraman, Mark Murrie
Understanding and controlling magnetic anisotropy at the level of a single metal ion is vital if the miniaturisation of data storage is to continue to evolve into transformative technologies. Magnetic anisotropy is essential for a molecule-based magnetic memory as it pins the magnetic moment of a metal ion along the easy axis. Devices will require deposition of magnetic molecules on surfaces, where changes in molecular structure can significantly alter magnetic properties. Furthermore, if we are to use coordination complexes with high magnetic anisotropy as building blocks for larger systems we need to know how magnetic anisotropy is affected by structural distortions...
February 14, 2018: Chemical Science
https://www.readbyqxmd.com/read/29675157/the-mechanism-of-a-green-fluorescent-protein-proton-shuttle-unveiled-in-the-time-resolved-frequency-domain-by-excited-state-ab-initio-dynamics
#11
Greta Donati, Alessio Petrone, Pasquale Caruso, Nadia Rega
We simulated an excited state proton transfer in green fluorescent protein by excited state ab initio dynamics, and examined the reaction mechanism in both the time and the frequency domain through a multi resolution wavelet analysis. This original approach allowed us, for the first time, to directly compare the trends of photoactivated vibrations to femtosecond stimulated Raman spectroscopy results, and to give an unequivocal interpretation of the role played by low frequency modes in promoting the reaction...
February 7, 2018: Chemical Science
https://www.readbyqxmd.com/read/29674713/enzyme-catalyzed-ag-growth-on-au-nanoparticle-assembled-structure-for-highly-sensitive-colorimetric-immunoassay
#12
Xuan-Hung Pham, Eunil Hahm, Tae Han Kim, Hyung-Mo Kim, Sang Hun Lee, Yoon-Sik Lee, Dae Hong Jeong, Bong-Hyun Jun
We have developed a sensitive colorimetric immunoassay with broad dynamic range using enzyme-catalyzed Ag growth on gold nanoparticle (NP)-assembled silica (SiO2 @Au@Ag). To reduce Ag+ ion content and promote Ag growth on the assembled Au NPs, alkaline phosphatase (AP)-based enzymatic amplification was incorporated, which considerably increased the colorimetric read-out. As a model study, sandwich enzyme-linked immunosorbent assay (ELISA) was used to quantify target IgG. The immune complexes capture the Ab-IgG-AP-labeled detection Ab and trigger the enzyme-catalyzed reaction to convert 2-phospho-L-ascorbic acid to ascorbic acid in the presence of the target IgG...
April 19, 2018: Scientific Reports
https://www.readbyqxmd.com/read/29674709/known-and-novel-roles-of-the-met-oncogene-in-cancer-a-coherent-approach-to-targeted-therapy
#13
REVIEW
Paolo M Comoglio, Livio Trusolino, Carla Boccaccio
The MET oncogene encodes an unconventional receptor tyrosine kinase with pleiotropic functions: it initiates and sustains neoplastic transformation when genetically altered ('oncogene addiction') and fosters cancer cell survival and tumour dissemination when transcriptionally activated in the context of an adaptive response to adverse microenvironmental conditions ('oncogene expedience'). Moreover, MET is an intrinsic modulator of the self-renewal and clonogenic ability of cancer stem cells ('oncogene inherence')...
April 19, 2018: Nature Reviews. Cancer
https://www.readbyqxmd.com/read/29674561/complete-genome-sequence-of-the-heavy-metal-tolerant-endophytic-type-strain-of-salinicola-tamaricis
#14
Nianjie Shang, Qiaoqiao Zhu, Meixue Dai, Guoyan Zhao
The first complete genome sequence of a recently described Salinicola tamaricis species was determined for the strain F01T (=CCTCC AB 2015304T =KCTC 42855T ). The strain was isolated from the leaves of wetland plant Tamarix chinensis Lour and shows a high tolerance to heavy metals, such as manganese, nickel, lead, and copper ions.
April 19, 2018: Genome Announcements
https://www.readbyqxmd.com/read/29674276/protective-effects-of-radish-raphanus-sativus-l-leaves-extract-against-hydrogen-peroxide-induced-oxidative-damage-in-human-fetal-lung-fibroblast-mrc-5-cells
#15
Xiaoping Luo, Haihui Zhang, Yuqing Duan, Guangying Chen
Natural antioxidants play a critical role in the promotion of good health for its prevention of oxidative stress. The main purpose of this study is to investigate the protective effects of radish leaves extract on the oxidative damage in human fetal lung fibroblast (MRC-5) cells. F2, a fraction of radish leaves extracts, which was fractionated by different polarity solvents and AB-8 macroporous resins column shows the best free radical scavenging ability, the highest total polyphenol contents (TPC), and the most potent protective effects on H2 O2 -induced oxidative damage in MRC-5 cells...
April 16, 2018: Biomedicine & Pharmacotherapy, Biomédecine & Pharmacothérapie
https://www.readbyqxmd.com/read/29673336/ab0-blood-groups-and-rhesus-factor-expression-as-prognostic-parameters-in-patients-with-epithelial-ovarian-cancer-a-retrospective-multi-centre-study
#16
Veronika Seebacher, Stephan Polterauer, Alexander Reinthaller, Heinz Koelbl, Regina Achleitner, Astrid Berger, Nicole Concin
BACKGROUND: AB0 blood groups and Rhesus factor expression have been associated with carcinogenesis, response to treatment and tumor progression in several malignancies. The aim of the present study was to test the hypothesis that AB0 blood groups and Rhesus factor expression are associated with clinical outcome in patients with epithelial ovarian cancer (EOC). METHODS: AB0 blood groups and Rhesus factor expression were evaluated in a retrospective multicenter study including 518 patients with EOC...
April 19, 2018: BMC Cancer
https://www.readbyqxmd.com/read/29672893/dynamic-risk-stratification-system-in-post-lobectomy-low-risk-and-intermediate-risk-papillary-thyroid-carcinoma-patients
#17
Jae Won Cho, Yu-Mi Lee, Yi Ho Lee, Suck Joon Hong, Jong Ho Yoon
OBJECTIVE: The dynamic risk stratification (DRS) and its current definition of each response-to-therapy category in post-lobectomy papillary thyroid carcinoma (PTC) patients have not been well studied. This study aimed to validate the DRS system and to investigate useful thyroglobulin (Tg) or anti-Tg antibody (Ab)-related parameters in defining each response-to-therapy category DESIGN: Retrospective observational study. PATIENTS: This historical cohort study included 619 patients with PTC treated by thyroid lobectomy...
April 19, 2018: Clinical Endocrinology
https://www.readbyqxmd.com/read/29672525/comparative-genomic-and-transcriptomic-analysis-of-selected-fatty-acid-biosynthesis-genes-and-cnl-disease-resistance-genes-in-oil-palm
#18
Rozana Rosli, Nadzirah Amiruddin, Mohd Amin Ab Halim, Pek-Lan Chan, Kuang-Lim Chan, Norazah Azizi, Priscilla E Morris, Eng-Ti Leslie Low, Meilina Ong-Abdullah, Ravigadevi Sambanthamurthi, Rajinder Singh, Denis J Murphy
Comparative genomics and transcriptomic analyses were performed on two agronomically important groups of genes from oil palm versus other major crop species and the model organism, Arabidopsis thaliana. The first analysis was of two gene families with key roles in regulation of oil quality and in particular the accumulation of oleic acid, namely stearoyl ACP desaturases (SAD) and acyl-acyl carrier protein (ACP) thioesterases (FAT). In both cases, these were found to be large gene families with complex expression profiles across a wide range of tissue types and developmental stages...
2018: PloS One
https://www.readbyqxmd.com/read/29672224/nocturnal-swallowing-and-arousal-threshold-in-individuals-with-chronic-spinal-cord-injury
#19
Aliza Rizwan, Abdulghani Sankari, Amy T Bascom, Sarah Vaughan, M Safwan Badr
Respiratory complications are potential causes of death in patients with spinal cord injury (SCI). Nocturnal swallowing could be related to transient arousals, and lead to fragmented sleep in SCI patients. However, the impact of nocturnal swallowing on breathing and sleep physiology in SCI is unknown. The objectives of this study were (1) to determine whether nocturnal swallowing is more common in SCI than in able-bodied subjects, (2) to determine the role of nocturnal swallowing on arousal threshold in SCI individuals with sleep-disordered breathing (SDB), (3) to determine the effect of CPAP treatment on nocturnal swallowing...
April 19, 2018: Journal of Applied Physiology
https://www.readbyqxmd.com/read/29672058/anticorrelated-contributions-to-pre-edge-features-of-aluminate-near-edge-x-ray-absorption-spectroscopy-in-concentrated-electrolytes
#20
Andrew Wildman, Ernesto Martinez-Baez, John L Fulton, Gregory K Schenter, Carolyn I Pearce, Aurora Evelyn Clark, Xiaosong Li
Ion pairing within complex solutions and elec- trolytes is a difficult phenomenon to mea- sure and investigate, yet it has signicant im- pact upon macroscopic processes, such as crys- tal formation. Traditional methods of detect- ing and characterizing ion pairing are sensi- tive to contact ion pairs, may require min- imum concentrations that limit applicability, and can have difficulty in characterizing solu- tions with many components. Because of its element specicity and sensitivity to local en- vironment, X-ray absorption near edge struc- ture (XANES) is a promising tool for investi- gating ion pairing in complex solutions...
April 19, 2018: Journal of Physical Chemistry Letters
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