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https://www.readbyqxmd.com/read/28538814/maize-dry-matter-production-and-macronutrient-extraction-model-as-a-new-approach-for-fertilizer-rate-estimation
#1
Karla V Martins, Durval Dourado-Neto, Klaus Reichardt, José L Favarin, Felipe F Sartori, Guilherme Felisberto, Simone C Mello
Decision support for nutrient application remains an enigma if based on soil nutrient analysis. If the crop could be used as an auxiliary indicator, the plant nutrient status during different growth stages could complement the soil test, improving the fertilizer recommendation. Nutrient absorption and partitioning in the plant are here studied and described with mathematical models. The objective of this study considers the temporal variation of the nutrient uptake rate, which should define crop needs as compared to the critical content in soil solution...
May 22, 2017: Anais da Academia Brasileira de Ciências
https://www.readbyqxmd.com/read/28538148/active-site-pka-determination-for-photoactive-yellow-protein-rationalizes-slow-ground-state-recovery
#2
Nur Alia Oktaviani, Trijntje J Pool, Yuichi Yoshimura, Hironari Kamikubo, Ruud M Scheek, Mikio Kataoka, Frans A A Mulder
The ability to avoid blue-light radiation is crucial for bacteria to survive. In Halorhodospira halophila, the putative receptor for this response is known as photoactive yellow protein (PYP). Its response to blue light is mediated by changes in the optical properties of the chromophore para-coumaric acid (pCA) in the protein active site. PYP displays photocycle kinetics with a strong pH dependence for ground-state recovery, which has remained enigmatic. To resolve this problem, a comprehensive pKa determination of the active-site residues of PYP is required...
May 23, 2017: Biophysical Journal
https://www.readbyqxmd.com/read/28538097/biochemical-characterization-of-the-functional-roles-of-residues-in-the-active-site-of-the-%C3%AE-galactosidase-from-bacillus-circulans-atcc-31382
#3
Huifang Yin, Tjaard Pijning, Xiangfeng Meng, Lubbert Dijkhuizen, Sander Sebastiaan van Leeuwen
The β-galactosidase enzyme from Bacillus circulans ATCC 31382 BgaD is widely used in the food industry to produce prebiotic galactooligosaccharides (GOS). Recently, the crystal structure of a C-terminally truncated version of the enzyme (BgaD-D) has been elucidated. The roles of active site amino acid residues in β-galactosidase enzyme reaction and product specificity have remained unknown. Based on a structural alignment of the β-galactosidase enzymes BgaD-D from Bacillus circulans and BgaA from Streptococcus pneumoniae, and the complex of BgaA with LacNAc, we identified 8 active site amino acid residues (Arg185, Asp481, Lys487, Tyr511, Trp570, Trp593, Glu601, and Phe616) in BgaD-D...
May 24, 2017: Biochemistry
https://www.readbyqxmd.com/read/28537742/correlating-the-para-substituent-effects-on-ru-ii-polypyridine-photophysical-properties-and-on-the-corresponding-hybrid-p450-bm3-enzymes-photocatalytic-activity
#4
Hadil Shalan, Alexander Colbert, Thanh Truc Nguyen, Mallory Kato, Lionel Cheruzel
Ru(II)-diimine complexes covalently attached near the heme active site of P450 BM3 enzymes have been used to rapidly inject electrons and drive selective C-H functionalization upon visible light irradiation. Herein, we have generated a series of hybrid P450 BM3 enzymes containing a photosensitizer of general formula [Ru(4,4'-X2bpy)2(PhenA)](2+) where X = Cl, H, tBu, Me OPhe, OMe, or NMe2, bpy = 2,2'-bipyridine, and PhenA = 5-acetamido-1,10-phenanthroline. We then probed the effect of electron-withdrawing and -donating groups at the para position of the 4,4'-X2bpy ligands on the corresponding hybrid enzymes photocatalytic activity...
May 24, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28537738/a-peptoid-square-helix-via-synergistic-control-of-backbone-dihedral-angles
#5
Benjamin Craig Gorske, Emily M Mumford, Charles G Gerrity, Imelda Ko
The continued expansion of the fields of macromolecular chemistry and nanoscience has motivated the development of new secondary structures that can serve as architectural elements of innovative materials, molecular machines, biological probes, and even commercial medicines. Synthetic foldamers are particularly attractive systems for developing such elements because they are specifically designed to facilitate synthetic manipulation and functional diversity. However, relatively few predictive design principles exist that permit both rational and modular control of foldamer secondary structure, while maintaining the capacity for facile diversification of displayed functionality...
May 24, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28537706/sodium-rivals-silver-as-single-atom-active-centers-for-catalyzing-abatement-of-formaldehyde
#6
Yaxin Chen, Jiayi Gao, Zhiwei Huang, Meijuan Zhou, Junxiao Chen, Chao Li, Zhen Ma, Jianmin Chen, Xingfu Tang
The development of efficient alkali-based catalysts for the abatement of formaldehyde (HCHO), a ubiquitous air pollutant, is economically desirable. Here we comparatively study the catalytic performance of two single-atom catalysts, Na1/HMO and Ag1/HMO (HMO = Hollandite manganese oxide), in the complete oxidation of HCHO at low temperatures, in which the products are only CO2 and H2O. These catalysts are synthesized by anchoring single sodium ions or silver atoms on HMO(001) surfaces. Synchrotron X-ray diffraction patterns with structural refinement together with transmission electron microscopy images demonstrate that single sodium ions on the HMO(001) surfaces of Na1/HMO have the same local structures as silver atoms of Ag1/HMO...
May 24, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/28535334/maximizing-the-photocatalytic-activity-of-metal-organic-frameworks-with-aminated-functionalized-linkers-sub-stoichiometric-effects-in-mil-125-nh2
#7
Matthew Chambers, Xia Wang, Laura Ellezam, Ovidiu Ersen, Marc Fontecave, Clément Sanchez, Laurence Rozes, Caroline Mellot-Draznieks
Despite the promise of utilizing metal-organic frameworks (MOFs) as highly tunable photocatalytic materials, systematic studies that interrogate the relationship between their catalytic performances and the amount of function-alized linkers are lacking. Aminated linkers are known to enhance the absorption of light and afford photocatalysis with MOFs under visible-light irradiation. However, the manner in which the photocatalytic performances are impacted by the amount of such linkers is poorly understood. Here, we assess the photocatalytic activity of MIL-125, a TiO2/1,4-benzenedicarboxylate (bdc) MOF for the oxidation of benzyl alcohol to benzaldehyde when increasing amounts of bdc-NH2 linkers (0%, 20%, 46%, 70% and 100%) are incorporated in the framework...
May 23, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28535045/bet-bromodomain-inhibitors-with-one-step-synthesis-discovered-from-virtual-screen
#8
Alex M Ayoub, Laura M L Hawk, Ryan J Herzig, Jiewei Jiang, Andrea J Wisniewski, Clifford T Gee, Peiliang Zhao, Jin-Yi Zhu, Norbert Berndt, Nana K Offei-Addo, Thomas G Scott, Jun Qi, James E Bradner, Timothy R Ward, Ernst Schönbrunn, Gunda I Georg, William C K Pomerantz
Chemical inhibition of epigenetic regulatory proteins BrdT and Brd4 is emerging as a promising therapeutic strategy in contraception, cancer, and heart disease. We report an easily synthesized dihydropyridopyrmidine pan-BET inhibitor scaffold, which was uncovered via a virtual screen followed by testing in a fluorescence anisotropy assay. Dihydropyridpyimidine 3 was subjected to further characterization and is highly selective for the BET family of bromodomains. Structure-activity relationship data and ligand deconstruction highlight the importance of the substitution of the uracil moiety for potency and selectivity...
May 23, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28535034/p450-mediated-non-natural-cyclopropanation-of-dehydro-alanine-containing-thiopeptides
#9
Joshua G Gober, Swapnil V Ghodge, Jonathan W Bogart, Walter J Wever, Richard R Watkins, Eric M Brustad, Albert A Bowers
Thiopeptides are a growing class of ribosomally synthesized and posttranslationally modified peptide (RiPP) natural products. Many biosynthetic enzymes for RiPPs, especially thiopeptides, are promiscuous and can accept a wide range of peptide substrates with different amino acid sequence; thus, these enzymes have been used as tools to generate new natural product derivatives. Here, we explore an alternative route to molecular complexity by engineering thiopeptide tailoring enzymes to do new or non-native chemistry...
May 23, 2017: ACS Chemical Biology
https://www.readbyqxmd.com/read/28535028/preparation-of-highly-thermally-conductive-polymer-composite-at-low-filler-content-via-a-self-assembly-process-between-polystyrene-microsphere-and-boron-nitride-nanosheet
#10
Xiongwei Wang, Peiyi Wu
Rational distribution and orientation of boron nitride nanosheets (BNNSs) are very significant for a polymer/BNNS composite to obtain a high thermal conductivity at low filler content. In this paper, a high-performance thermal interface material based on exfoliated BNNSs and polystyrene microspheres was fabricated by latex blending and subsequent compression molding. In this case, BNNSs and polystyrene (PS) microspheres would firstly self-asemble to form the complex microspheres via strong electrostatic interactions between them...
May 23, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28534839/exploring-the-pivotal-role-of-the-ck2-hinge-region-sub-pocket-in-binding-with-tricyclic-quinolone-analogues-by-computational-analysis
#11
Yue Zhou, Na Zhang, Shan Tang, Xiaoqian Qi, Lijiao Zhao, Rugang Zhong, Yongzhen Peng
Protein kinase CK2 has been considered as an attractive therapeutic target of cancer therapy. The tricyclic quinoline compound CX-4945 is the first representative of CK2 inhibitors used in human clinical trials. The binding of non-2,6-naphtyridine substituted compounds 27e (IC50 > 500 nM) and 27h (IC50 > 1000 nM) to CK2 is abolished. However, the unbinding mechanisms due to the key pharmacophore group replacement of compounds 27e and 27h are unveiled. In the present work, combined computational analysis was performed to investigate the underlying structural basis of the low-affinity of two systems...
May 19, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28533782/towards-an-integrative-understanding-of-diet-host-gut-microbiome-interactions
#12
Mark N Read, Andrew J Holmes
Over the last 20 years, a sizeable body of research has linked the microbiome and host diet to a remarkable diversity of diseases. Yet, unifying principles of microbiome assembly or function, at levels required to rationally manipulate a specific individual's microbiome to their benefit, have not emerged. A key driver of both community composition and activity is the host diet, but diet-microbiome interactions cannot be characterized without consideration of host-diet interactions such as appetite and digestion...
2017: Frontiers in Immunology
https://www.readbyqxmd.com/read/28533373/mental-models-accurately-predict-emotion-transitions
#13
Mark A Thornton, Diana I Tamir
Successful social interactions depend on people's ability to predict others' future actions and emotions. People possess many mechanisms for perceiving others' current emotional states, but how might they use this information to predict others' future states? We hypothesized that people might capitalize on an overlooked aspect of affective experience: current emotions predict future emotions. By attending to regularities in emotion transitions, perceivers might develop accurate mental models of others' emotional dynamics...
May 22, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28533364/changes-in-conformational-equilibria-regulate-the-activity-of-the-dcp2-decapping-enzyme
#14
Jan Philip Wurm, Iris Holdermann, Jan H Overbeck, Philipp H O Mayer, Remco Sprangers
Crystal structures of enzymes are indispensable to understanding their mechanisms on a molecular level. It, however, remains challenging to determine which structures are adopted in solution, especially for dynamic complexes. Here, we study the bilobed decapping enzyme Dcp2 that removes the 5' cap structure from eukaryotic mRNA and thereby efficiently terminates gene expression. The numerous Dcp2 structures can be grouped into six states where the domain orientation between the catalytic and regulatory domains significantly differs...
May 22, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28533248/impact-of-hiv-1-integrase-l74f-v75i-mutations-from-a-clinical-isolate-on-resistance-to-second-generation-integrase-strand-transfer-inhibitors
#15
Atsuko Hachiya, Karen A Kirby, Yoko Ido, Urara Shigemi, Masakazu Matsuda, Reiko Okazaki, Junji Imamura, Stefan G Sarafianos, Yoshiyuki Yokomaku, Yasumasa Iwatani
A novel HIV-1 integrase mutation pattern, L74F/V75I, which conferred resistance to first-generation integrase strand transfer inhibitors (INSTIs), was identified in a clinical case with virological failure under a raltegravir-based regimen. Addition of L74F/V75I to N155H or G140S/Q148H increased resistance levels to second-generation INSTIs, dolutegravir (>385-, 100-fold, respectively) and cabotegravir (153-, 197-fold, respectively). These findings are important for developing an accurate interpretation system of INSTI resistance and the rational design of next-generation INSTIs...
May 22, 2017: Antimicrobial Agents and Chemotherapy
https://www.readbyqxmd.com/read/28533225/multi-functional-effects-of-a-small-molecule-stat3-inhibitor-on-nash-and-hcc-in-mice
#16
Kwang Hwa Jung, Wonbeak Yoo, Heather L Stevenson, Dipti Deshpande, Hong Shen, Mihai Gagea, Suk-Young Yoo, Jing Wang, Thomas Kris Eckols, Uddalak Bharadwaj, David J Tweardy, Laura Beretta
The incidence of hepatocellular carcinoma (HCC) is increasing in the United States and liver cancer is the second leading cause of cancer-related mortality worldwide. Non-alcoholic steatohepatitis (NASH) is becoming an important risk for HCC and most patients with HCC have underlying liver cirrhosis and compromised liver function, which limit treatment options. Thus, novel therapeutic strategies to prevent or treat HCC in the context of NASH and cirrhosis are urgently needed. <br /><br />Experimental Design: Constitutive activation of signal transducer and activator of transcription 3 (STAT3) is frequently detected in HCC tumors...
May 22, 2017: Clinical Cancer Research: An Official Journal of the American Association for Cancer Research
https://www.readbyqxmd.com/read/28532673/-neuraxial-anesthesia-in-patients-with-multiple-sclerosis-a-systematic-review
#17
Helmar Bornemann-Cimenti, Nikki Sivro, Frederike Toft, Larissa Halb, Andreas Sandner-Kiesling
BACKGROUND AND OBJECTIVES: Current guidelines for neuraxial analgesia in patients with multiple sclerosis are ambiguous and offer the clinician only a limited basis for decision making. This systematic review examines the number of cases in which multiple sclerosis has been exacerbated after central neuraxial analgesia in order to rationally evaluate the safety of these procedures. METHODS: A systematic literature search with the keywords "anesthesia or analgesia" and "epidural, peridural, caudal, spinal, subarachnoid or intrathecal" in combination with "multiple sclerosis" was performed in the databases PubMed and Embase, looking for clinical data on the effect of central neuraxial analgesia on the course of multiple sclerosis...
May 19, 2017: Revista Brasileira de Anestesiologia
https://www.readbyqxmd.com/read/28532526/effect-of-feeding-long-or-short-wheat-hay-v-wheat-silage-in-the-ration-of-lactating-cows-on-intake-milk-production-and-digestibility
#18
Y Shaani, M Nikbachat, E Yosef, Y Ben-Meir, I Mizrahi, J Miron
The objective of this study was to evaluate in lactating cows the effect of either chopping or ensiling of wheat roughage on: intake, digestibility, lactation performance and animal behavior. Three groups of 14 lactating cows each, were fed total mixed rations (TMRs) based on either long wheat hay (HL), short wheat hay (HS) or wheat silage (SI), as the sole roughage source (30% of TMR dry matter (DM)). Parameters examined: sorting behavior, DM intake, milk yield and composition, rumination, recumbence, average daily rumen pH, digesta passage rate, and in-vivo digestibility...
May 23, 2017: Animal: An International Journal of Animal Bioscience
https://www.readbyqxmd.com/read/28532474/detection-of-ikk%C3%AE%C2%B5-by-immunohistochemistry-in-primary-breast-cancer-association-with-egfr-expression-and-absence-of-lymph-node-metastasis
#19
Virginie Williams, Andrée-Anne Grosset, Natalia Zamorano Cuervo, Yves St-Pierre, Marie-Pierre Sylvestre, Louis Gaboury, Nathalie Grandvaux
BACKGROUND: IKKε is an oncogenic kinase that was found amplified and overexpressed in a substantial percentage of human breast cancer cell lines and primary tumors using genomic and gene expression analyses. Molecular studies have provided the rational for a key implication of IKKε in breast cancer cells proliferation and invasiveness through the phosphorylation of several substrates. METHODS: Here, we performed immunohistochemical detection of IKKε expression on tissue microarrays constituted of 154 characterized human breast cancer tumors...
May 22, 2017: BMC Cancer
https://www.readbyqxmd.com/read/28532384/in-silico-approach-to-designing-rational-metagenomic-libraries-for-functional-studies
#20
Anna Kusnezowa, Lars I Leichert
BACKGROUND: With the development of Next Generation Sequencing technologies, the number of predicted proteins from entire (meta-) genomes has risen exponentially. While for some of these sequences protein functions can be inferred from homology, an experimental characterization is still a requirement for the determination of protein function. However, functional characterization of proteins cannot keep pace with our capabilities to generate more and more sequence data. RESULTS: Here, we present an approach to reduce the number of proteins from entire (meta-) genomes to a reasonably small number for further experimental characterization without loss of important information...
May 22, 2017: BMC Bioinformatics
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