bluuebunny/crossref_metadata_2025 huggingface dataset:
General Prediction of Peptide-MHC Binding Modes Using Incremental Docking: A Proof of Concept
Authors: Antunes Dinler A. , Devaurs Didier , Moll Mark , Lizée Gregory , Kavraki Lydia E.
Published: March 2018

The class I major histocompatibility complex (MHC) is capable of binding peptides derived from intracellular proteins and displaying them at the cell surface. The recognition of these peptide-MHC (pMHC) complexes by T-cells is the cornerstone of cellular immunity, enabling the elimination of infected or tumoral cells. T-cell-based immunotherapies against cancer, which leverage this mechanism, can greatly benefit from structural analyses of pMHC complexes. Several attempts have been made to use molecular docking for such analyses, but pMHC structure remains too challenging for even state-of-the-art docking tools. To overcome these limitations, we describe the use of an incremental meta-docking approach for structural prediction of pMHC complexes. Previous methods applied in this context used specific constraints to reduce the complexity of this prediction problem, at the expense of generality. Our strategy makes no assumption and can potentially be used to predict binding modes for any pMHC complex. Our method has been tested in a re-docking experiment, reproducing the binding modes of 25 pMHC complexes whose crystal structures are available. This study is a proof of concept that incremental docking strategies can lead to general geometry prediction of pMHC complexes, with potential applications for immunotherapy against cancer or infectious diseases.
Loss and gain of N-linked glycosylation sequons due to single-nucleotide variation in cancer
Authors: Fan Yu , Hu Yu , Yan Cheng , Goldman Radoslav , Pan Yang , Mazumder Raja , Dingerdissen Hayley M.
Published: March 2018

Despite availability of sequence site-specific information resulting from years of sequencing and sequence feature curation, there have been few efforts to integrate and annotate this information. In this study, we update the number of human N-linked glycosylation sequons (NLGs), and we investigate cancer-relatedness of glycosylation-impacting somatic nonsynonymous single-nucleotide variation (nsSNV) by mapping human NLGs to cancer variation data and reporting the expected loss or gain of glycosylation sequon. We find 75.8% of all human proteins have at least one NLG for a total of 59,341 unique NLGs (includes predicted and experimentally validated). Only 27.4% of all NLGs are experimentally validated sites on 4,412 glycoproteins. With respect to cancer, 8,895 somatic-only nsSNVs abolish NLGs in 5,204 proteins and 12,939 somatic-only nsSNVs create NLGs in 7,356 proteins in cancer samples. nsSNVs causing loss of 24 NLGs on 23 glycoproteins and nsSNVs creating 41 NLGs on 40 glycoproteins are identified in three or more cancers. Of all identified cancer somatic variants causing potential loss or gain of glycosylation, only 36 have previously known disease associations. Although this work is computational, it builds on existing genomics and glycobiology research to promote identification and rank potential cancer nsSNV biomarkers for experimental validation.
Spatio-temporal dynamics of soil bacterial communities as a function of Amazon forest phenology
Authors: Buscardo Erika , Geml József , Schmidt Steven K. , Freitas Helena , da Cunha Hillândia Brandão , Nagy Laszlo
Published: March 2018

Most tropical evergreen rain forests are characterised by varying degrees of precipitation seasonality that influence plant phenology and litterfall dynamics. Soil microbes are sensitive to soil water:air ratio and to nutrient availability. We studied if within-year seasonality in precipitation and litterfall-derived nutrient input resulted in predictable seasonal variation in soil bacterial diversity/microbial functional groups in an Amazonian forest. We characterised the spatio-temporal dynamics of microbial communities from the plot to the stand scales and related them to precipitation seasonality and spatial variability in soil characteristics. Community composition and functional diversity showed high spatial heterogeneity and was related to variability in soil chemistry at the stand level. Large species turnover characterised plot level changes over time, reflecting precipitation seasonality-related changes in soil nutrient and moisture regimes. The abundance of decomposers was highest during the rainy season, characterised also by anaerobic saprophytes and N2-fixers adapted to fluctuating redox conditions. In contrast, Beijerinckiaceae, likely derived from the phyllosphere, were found at higher abundances when litter inputs and accumulation were highest. We showed that in a mildly seasonal rain forest, the composition of soil microbial communities appears to be following canopy phenology patterns and the two are interlinked and drive soil nutrient availability.
Publisher Correction: Spindle associated membrane protein 1 (Samp1) is required for the differentiation of muscle cells
Authors: Jafferali Mohammed Hakim , Figueroa Ricardo A. , Hasan Mehedi , Hallberg Einar
Published: March 2018

A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has been fixed in the paper.
Feasibility and patient acceptability of a novel artificial intelligence-based screening model for diabetic retinopathy at endocrinology outpatient services: a pilot study
Authors: Keel Stuart , Lee Pei Ying , Scheetz Jane , Li Zhixi , Kotowicz Mark A. , MacIsaac Richard J. , He Mingguang
Published: March 2018

The purpose of this study is to evaluate the feasibility and patient acceptability of a novel artificial intelligence (AI)-based diabetic retinopathy (DR) screening model within endocrinology outpatient settings. Adults with diabetes were recruited from two urban endocrinology outpatient clinics and single-field, non-mydriatic fundus photographs were taken and graded for referable DR ( ≥ pre-proliferative DR). Each participant underwent; (1) automated screening model; where a deep learning algorithm (DLA) provided real-time reporting of results; and (2) manual model where retinal images were transferred to a retinal grading centre and manual grading outcomes were distributed to the patient within 2 weeks of assessment. Participants completed a questionnaire on the day of examination and 1-month following assessment to determine overall satisfaction and the preferred model of care. In total, 96 participants were screened for DR and the mean assessment time for automated screening was 6.9 minutes. Ninety-six percent of participants reported that they were either satisfied or very satisfied with the automated screening model and 78% reported that they preferred the automated model over manual. The sensitivity and specificity of the DLA for correct referral was 92.3% and 93.7%, respectively. AI-based DR screening in endocrinology outpatient settings appears to be feasible and well accepted by patients.
High-sensitivity optical to microwave comparison with dual-output Mach-Zehnder modulators
Authors: Endo Mamoru , Shoji Tyko D. , Schibli Thomas R.
Published: March 2018

We demonstrate the use of two dual-output Mach-Zehnder modulators (DO-MZMs) in a direct comparison between a femtosecond (fs) pulse train and a microwave signal. Through balanced detection, the amplitude-to-phase modulation (AM-PM) conversion effect is suppressed by more than 40 dB. A cross-spectrum technique enables us to achieve a high-sensitivity phase noise measurement (−186 dBc/Hz above 10-kHz offset), which corresponds to the thermal noise of a +9 dBm carrier. This method is applied to compare a 1-GHz fs monolithic laser to a 1-GHz microwave signal generated from photodetection of a free-running 500 MHz mode-locked laser. The measured phase noise is −160 dBc/Hz at 4-kHz, −167 dBc/Hz at 10-kHz, and −180 dBc/Hz at offset frequencies above 100-kHz. The measurement is limited by the free-running 500-MHz laser’s noise, the flicker noise of the modified uni-traveling carrier photodiode and the thermal noise floor, not by the method itself. This method also has the potential to achieve a similar noise floor even at higher carrier frequencies.
Author Correction: Phosphate-Solubilizing Bacteria Nullify the Antagonistic Effect of Soil Calcification on Bioavailability of Phosphorus in Alkaline Soils
Authors: Adnan Muhammad , Shah Zahir , Fahad Shah , Arif Muhamamd , Alam Mukhtar , Khan Imtiaz Ali , Mian Ishaq Ahmad , Basir Abdul , Ullah Hidayat , Arshad Muhammad , Rahman Inayat-Ur , Saud Shah , Ihsan Muhammad Zahid , Jamal Yousaf , Amanullah  , Hammad Hafiz Mohkum , Nasim Wajid
Published: March 2018

A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has been fixed in the paper.
Haplotype-based allele mining in the Japan-MAGIC rice population
Authors: Ogawa Daisuke , Yamamoto Eiji , Ohtani Toshikazu , Kanno Noriko , Tsunematsu Hiroshi , Nonoue Yasunori , Yano Masahiro , Yamamoto Toshio , Yonemaru Jun-ichi
Published: March 2018

Multi-parent advanced generation inter-cross (MAGIC) lines have broader genetic variation than bi-parental recombinant inbred lines. Genome-wide association study (GWAS) using high number of DNA polymorphisms such as single-nucleotide polymorphisms (SNPs) is a popular tool for allele mining in MAGIC populations, in which the associations of phenotypes with SNPs are investigated; however, the effects of haplotypes from multiple founders on phenotypes are not considered. Here, we describe an improved method of allele mining using the newly developed Japan-MAGIC (JAM) population, which is derived from eight high-yielding rice cultivars in Japan. To obtain information on the haplotypes in the JAM lines, we predicted the haplotype blocks in the whole chromosomes using 16,345 SNPs identified via genotyping-by-sequencing analysis. Using haplotype-based GWAS, we clearly detected the loci controlling the glutinous endosperm and culm length traits. Information on the alleles of the eight founders, which was based on the effects of mutations revealed by the analysis of next-generation sequencing data, was used to narrow down the candidate genes and reveal the associations between alleles and phenotypes. The haplotype-based allele mining (HAM) proposed in this study is a promising approach to the detection of allelic variation in genes controlling agronomic traits in MAGIC populations.
Microbial metagenome of urinary tract infection
Authors: Moustafa Ahmed , Li Weizhong , Singh Harinder , Moncera Kelvin J. , Torralba Manolito G. , Yu Yanbao , Manuel Oriol , Biggs William , Venter J. Craig , Nelson Karen E. , Pieper Rembert , Telenti Amalio
Published: March 2018

Urine culture and microscopy techniques are used to profile the bacterial species present in urinary tract infections. To gain insight into the urinary flora, we analyzed clinical laboratory features and the microbial metagenome of 121 clean-catch urine samples. 16S rDNA gene signatures were successfully obtained for 116 participants, while metagenome sequencing data was successfully generated for samples from 49 participants. Although 16S rDNA sequencing was more sensitive, metagenome sequencing allowed for a more comprehensive and unbiased representation of the microbial flora, including eukarya and viral pathogens, and of bacterial virulence factors. Urine samples positive by metagenome sequencing contained a plethora of bacterial (median 41 genera/sample), eukarya (median 2 species/sample) and viral sequences (median 3 viruses/sample). Genomic analyses suggested cases of infection with potential pathogens that are often missed during routine urine culture due to species specific growth requirements. While conventional microbiological methods are inadequate to identify a large diversity of microbial species that are present in urine, genomic approaches appear to more comprehensively and quantitatively describe the urinary microbiome.
Author Correction: Grape seed proanthocyanidins prevent irradiation-induced differentiation of human lung fibroblasts by ameliorating mitochondrial dysfunction
Authors: Yang XiaoHong , Liu Tao , Chen Bo , Wang Fangqin , Yang Qunfang , Chen XiaoHong
Published: March 2018

A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has not been fixed in the paper.
Author Correction: Smoking induces DNA methylation changes in Multiple Sclerosis patients with exposure-response relationship
Authors: Marabita Francesco , Almgren Malin , Sjöholm Louise K. , Kular Lara , Liu Yun , James Tojo , Kiss Nimrod B. , Feinberg Andrew P. , Olsson Tomas , Kockum Ingrid , Alfredsson Lars , Ekström Tomas J. , Jagodic Maja
Published: March 2018

A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has not been fixed in the paper.
Identification of a novel 2-oxindole fluorinated derivative as in vivo antitumor agent for prostate cancer acting via AMPK activation
Authors: Bort Alicia , Quesada Sergio , Ramos-Torres Ágata , Gargantilla Marta , Priego Eva María , Raynal Sophie , Lepifre Franck , Gasalla Jose M. , Rodriguez-Henche Nieves , Castro Ana , Díaz-Laviada Inés
Published: March 2018

The key metabolic sensor adenosine monophosphate-dependent kinase (AMPK) has emerged as a promising therapeutic target for cancer prevention and treatment. Besides its role in energy homeostasis, AMPK blocks cell cycle, regulates autophagy and suppresses the anabolic processes required for rapid cell growth. AMPK is especially relevant in prostate cancer in which activation of lipogenic pathways correlate with tumor progression and aggressiveness. This study reports the discovery of a new series of 2-oxindole derivatives whose AMPK modulatory ability, as well as the antitumoral profile in prostate cancer cells, was evaluated. One of the assayed compounds, compound 8c, notably activated AMPK in cultured PC-3, DU145 and LNCaP prostate cancer cells. Likewise, compound 8c caused PC-3, DU145 and LNCaP cells viability inhibition. Selective knocking down of α1 or α2 isoforms as well as in vitro assays using human recombinant α1β1γ1 or α2β1γ1 AMPK isoforms revealed that compound 8c exhibit preference for AMPKα1. Consistent with efficacy at the cellular level, compound 8c was potent in suppressing the growth of PC-3 xenograft tumors. In conclusion, our results show that a new 2-oxindole fluorinated derivative exerts potent in vivo antitumor actions against prostate cancer cells, indicating a promising clinical therapeutic strategy for the treatment of androgen-independent prostate cancer.
Memory shapes visual search strategies in large-scale environments
Authors: Li Chia-Ling , Aivar M. Pilar , Tong Matthew H. , Hayhoe Mary M.
Published: March 2018

Search is a central visual function. Most of what is known about search derives from experiments where subjects view 2D displays on computer monitors. In the natural world, however, search involves movement of the body in large-scale spatial contexts, and it is unclear how this might affect search strategies. In this experiment, we explore the nature of memory representations developed when searching in an immersive virtual environment. By manipulating target location, we demonstrate that search depends on episodic spatial memory as well as learnt spatial priors. Subjects rapidly learned the large-scale structure of the space, with shorter paths and less head rotation to find targets. These results suggest that spatial memory of the global structure allows a search strategy that involves efficient attention allocation based on the relevance of scene regions. Thus spatial memory may allow less energetically costly search strategies.
High-power sub-terahertz source with a record frequency stability at up to 1 Hz
Authors: Fokin Andrey , Glyavin Mikhail , Golubiatnikov German , Lubyako Lev , Morozkin Mikhail , Movschevich Boris , Tsvetkov Alexander , Denisov Gregory
Published: March 2018

Many state-of-the-art fundamental and industrial projects need the use of terahertz radiation with high power and small linewidth. Gyrotrons as radiation sources provide the desired level of power in the sub-THz and THz frequency range, but have substantial free-running frequency fluctuations of the order of 10−4. Here, we demonstrate that the precise frequency stability of a high-power sub-THz gyrotron can be achieved by a phase-lock loop in the anode voltage control. The relative width of the frequency spectrum and the frequency stability obtained for a 0.263 THz/100 W gyrotron are 4 × 10−12and 10−10, respectively, and these parameters are better than those demonstrated so far with high-power sources by almost three orders of magnitude. This approach confirms its potential for ultra-high precision spectroscopy, the development of sources with large-scale radiating apertures, and other new projects.
Interfacial Phenomenon and Nanostructural Enhancements in Palladium Loaded Lanthanum Hydroxide Nanorods for Heterogeneous Catalytic Applications
Authors: Yousaf Ammar Bin , Imran Muhammad , Farooq Muhammad , Kasak Peter
Published: March 2018

Hydrogenation and cross-coupling reactions are of great importance for industrial applications and noble metal based catalysts are filling the void since the last few decades. However, the high cost of noble metals and poor recycling performance provides an opportunity for chemists to look for alternate options. Herein, we present the use of Lanthanum hydroxide as support for loading ultra-low amount of Pd for hydrogenation and cross-coupling reactions. Lanthanum hydroxide having controlled morphologies comprises exposed crystallographic facets which interact with small sized Pd NPs and shows versatile and effective catalytic performance. The reduction of 4-NP over Pd/La(OH)3 was achieved within very short time (45s) with a rate constant of 60 × 10−3 s−1. The hydrogenation of styrene was also accomplished within 1 hour with much high TOF value (3260 h−1). Moreover, the Suzuki cross-couplings of iodobenzene and phenyl boronic acid into biphenyl completed within 35 min with a TOF value of 389 h−1. The strong interfacial electronic communication regulates electron density of catalytic sites and lowers energy for adsorption of reactant and subsequently conversion into products. Moreover, abundant hydroxyl groups on the surface of La(OH)3, large surface area, mono-dispersity and ultra-small size of Pd NPs also favors the efficient conversion of reactants.
Early- and Long-term Outcomes of Cardiovascular Surgery via Minimal Right Vertical Infra-axillary Thoracotomy: A 15-year Study of 1,126 Patients
Authors: Wang Qiang , Ye Jia-Xin , Ge Min , Wang Dong-Jin
Published: March 2018

This study reviews our results and experience with cardiothoracic surgery via RVIAT over the past 15 years. This retrospective overview summarises our results, describing the early and late clinical outcomes of 1,126 patients, including 370 ASD closures, 488 VSD closures and 268 valve surgeries, at a single center between October 2001 and December 2015. The mean follow-up time was 52 ± 35 months (range 8–120 months). The mean incision length was 6 ± 2.22 cm (range 3.9–8.9 cm). No patient required conversion to median sternotomy. All patients were satisfied with the cosmetic results at the follow-up assessment. No chest deformity or asymmetrical development of the breast was observed. Although there was no severe morbidity and operative mortality, ten late deaths occurred, 8 of which were due to cardiac causes and the other 2 to non-cardiac causes. RVIAT offers encouraging short- and long-term patient survival results and is a safe and reproducible approach with excellent late results. RVIAT should be considered as an alternative to conventional median sternotomy.
Magnetic and transport properties of conjugated and cumulated molecules: the π-system enlightens part of the story
Authors: Sarbadhikary Prodipta , Shil Suranjan , Misra Anirban
Published: March 2018

We have investigated the intramolecular magnetic exchange coupling constants (J) for a series of nitronyl nitroxide diradicals connected by a range of linear conjugated and cumulene couplers focusing on the unusual π-interaction properties within the couplers.
On the distinct binding modes of expansin and carbohydrate-binding module proteins on crystalline and nanofibrous cellulose: implications for cellulose degradation by designer cellulosomes
Authors: Orłowski Adam , Artzi Lior , Cazade Pierre-Andre , Gunnoo Melissabye , Bayer Edward A. , Thompson Damien
Published: March 2018

Transformation of cellulose into monosaccharides can be achieved by hydrolysis of the cellulose chains, carried out by a special group of enzymes known as cellulases.
Nucleobases-decorated boron nitride nanoribbons for electrochemical biosensing: a dispersion-corrected DFT study
Authors: Dabhi Shweta D. , Roondhe Basant , Jha Prafulla K.
Published: March 2018

The study suggests that BNNRs may act as superior material for future sensing and DNA sequencing applications.
Carbonate and carbonate anion radicals in aqueous solutions exist as CO3(H2O)62− and CO3(H2O)6˙− respectively: the crucial role of the inner hydration sphere of anions in explaining their properties
Authors: Zilberg Shmuel , Mizrahi Amir , Meyerstein Dan , Kornweitz Haya
Published: March 2018

An effort to reproduce the physical properties of CO32− and CO3˙− in water proves that one has to include an inner hydration sphere of six water molecules for both anions.
Hydride ion (H−) transport behavior in barium hydride under high pressure
Authors: Zhang Xin , Wang Xiaoli , Wang Qinglin , Ma Xinjun , Liu Chunming , Li Peifang , Liu Cailong , Han Yonghao , Ma Yanzhang , Gao Chunxiao
Published: March 2018

Compression hinders H− migration in the Pnma phase, but it makes H− migration easier in the P63/mmc phase of BaH2.
Phase diversity in an adsorption model of an additive binary gas mixture for all sets of lateral interactions
Authors: Fefelov V. F. , Myshlyavtsev A. V. , Myshlyavtseva M. D.
Published: March 2018

Complete analysis of phase behavior of an adsorption model of a binary gas mixture on a square lattice was carried out for all possible sets of lateral interactions between nearest adsorbed molecules of the same type and no interaction between adsorbed molecules of different types.
Site-selective bond scission of methylbenzoate following core excitation
Authors: Takahashi Osamu , Kooser Kuno , Ha Dang Trinh , Myllynen Hanna , Laksman Joakim , Rachlew Elisabeth , Kukk Edwin
Published: March 2018

Relative ion yield of methylbenzoate depending on photon energy show site-specificity.
InorganicBa–Snnanocomposite materials for sulfate sequestration from complex aqueous solutions
Authors: Johnson Isaac E. , Chatterjee Sayandev , Hall Gabriel B. , Burton Sarah D. , Campbell Emily L. , Conroy Michele A. , Du Yingge , Fujimoto Meghan S. , Varga Tamas , Kruger Albert A. , Levitskaia Tatiana G.
Published: March 2018

Novel functionalBa–Snnanomaterials for separation orin situsequestration of sulfate from complex aqueous carbonate solutions were developed.
Extended visible to near-infrared harvesting of earth-abundant FeS2–TiO2 heterostructures for highly active photocatalytic hydrogen evolution
Authors: Kuo Tsung-Rong , Liao Hsiang-Ju , Chen Yu-Ting , Wei Chuan-Yu , Chang Chia-Che , Chen Yi-Chia , Chang Yi-Hsuan , Lin Jou-Chun , Lee Yi-Cheng , Wen Cheng-Yen , Li Shao-Sian , Lin Kung-Hsuan , Wang Di-Yan
Published: March 2018

Photocatalytic water splitting is a key technology for long-term hydrogen evolution with low environmental impact.
Assessment of the ground spin state of iron(i) complexes: insights from DFT predictive models
Authors: Rousseau L. , Brémond E. , Lefèvre G.
Published: March 2018

Factors governing the ground spin state of iron(i) complexes are analyzed by DFT methods. An efficient benchmarking procedure is reported.
Coupling photo-, mechano- and thermochromism and single-ion-magnetism of two mononuclear dysprosium–anthracene–phosphonate complexes
Authors: Huang Xin-Da , Kurmoo Mohamedally , Bao Song-Song , Fan Kun , Xu Yan , Hu Zhao-Bo , Zheng Li-Min
Published: March 2018

DyIII(depma)3(NO3)3 (1) and DyIII(depma)4(NO3)2(CF3SO3) (2) with different supramolecular interactions between anthracene moieties show single-ion-magnetism coupled to photo- and mechanochromism that are partially reversible by thermal annealing.
Aggregation-induced emission of [3]cumulenes functionalized with heptagon-containing polyphenylenes
Authors: Jiménez Vicente G. , Tapia Rubén , Medel Miguel A. , Mariz Inês F. A. , Ribeiro Tânia , Blanco Victor , Cuerva Juan M. , Maçôas Ermelinda , Campaña Araceli G.
Published: March 2018

[3]Cumulenes became luminescent upon aggregation at room temperature by protection with heptagon-containing polyphenylenes as endgroups.
Platinum/nitrogen-doped carbon/carbon cloth: a bifunctional catalyst for the electrochemical reduction and carboxylation of CO2 with excellent efficiency
Authors: Yang Heng-Pan , Lin Qing , Zhang Han-Wen , Li Guo-Dong , Fan Liang-Dong , Chai Xiao-Yan , Zhang Qian-Ling , Liu Jian-Hong , He Chuan-Xin
Published: March 2018

A highly efficient binder-free catalyst was prepared, which could be directly used for the electrochemical reduction and carboxylation of CO2.
Understanding the co-loading and releasing of doxorubicin and paclitaxel using chitosan functionalized single-walled carbon nanotubes by molecular dynamics simulations
Authors: Karnati Konda Reddy , Wang Yixuan
Published: March 2018

Co-loading and release of doxorubicin and paclitaxel using a chitosan functionalized single-walled carbon nanotube through a pH-controlled drug delivery system.
Density dependent structural phase transition for confined copper: origin of the layering
Authors: Duan Yunrui , Li Jie , Li Tao , Zhang Xingfan , Wang Zhichao , Li Hui
Published: March 2018

A structural phase transition occurs between the triangle unit and quasi-square unit upon densification, accompanying the layering transition from monolayer to bilayer.
A meta-GGA level screened range-separated hybrid functional by employing short range Hartree–Fock with a long range semilocal functional
Authors: Jana Subrata , Samal Prasanjit
Published: March 2018

The range-separated hybrid density functionals are very successful in describing a wide range of molecular and solid-state properties accurately.
Unimolecular decomposition of formamide via direct chemical dynamics simulations
Authors: Gahlaut Anchal , Paranjothy Manikandan
Published: March 2018

Classical chemical dynamics simulations show that formamide (NH2CHO) can dissociate via multiple pathways, either by direct dissociations or via intramolecular rearrangements to different isomers followed by dissociation.
Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics
Authors: Michoulier Eric , Noble Jennifer A. , Simon Aude , Mascetti Joëlle , Toubin Céline
Published: March 2018

The present work represents a complete description of PAH–ice interaction in the ground electronic state and at low temperature, providing the binding energies and barrier heights necessary to the ongoing improvement of astrochemical models.
Cell–cell bioelectrical interactions and local heterogeneities in genetic networks: a model for the stabilization of single-cell states and multicellular oscillations
Authors: Cervera Javier , Manzanares José A. , Mafe Salvador
Published: March 2018

Modeling bioelectrical networks of cell electric potentials.
Molecular lemmings: strategies to avoid when designing BODIPY ferrocene dyads for dye-sensitized solar cell applications
Authors: Hussein B. A. , Huynh J. T. , Prieto P. L. , Barran C. P. , Arnold A. E. , Sarycheva O. V. , Lough A. J. , Koivisto B. D.
Published: March 2018

Ferrocene-BODIPY (D–π-A) dyes, designed for dye-sensitized solar cell applications, show unprecedented redox behaviour adversely affecting dye stability.
Engineering a pillar[5]arene-based supramolecular organic framework by a co-crystallization method
Authors: Wang Guo , Hu Wei-Bo , Zhao Xiao-Li , Liu Yahu A. , Li Jiu-Sheng , Jiang Biao , Wen Ke
Published: March 2018

A perhydroxyl-pillar[5]arene and 4,4-bipyridine based supramolecular organic framework (SOF) was prepared by using a co-crystallization approach.
A theoretical study on the oxidation of alkenes to aldehydes catalyzed by ruthenium porphyrins using O2 as the sole oxidant
Authors: Zhang Lin-Lin , Wang Xiang-Yun , Jiang Kun-Yao , Zhao Bing-Yuan , Yan Hui-Min , Zhang Xiao-Yun , Zhang Zhu-Xia , Guo Zhen , Che Chi-Ming
Published: March 2018

Density functional theory (DFT) calculations were used to study the ruthenium porphyrin-catalyzed oxidation of styrene to generate an aldehyde.
Estimation of the mechanical properties of steel via LIBS combined with canonical correlation analysis (CCA) and support vector regression (SVR)
Authors: Huang Jianwei , Dong Meirong , Lu Shengzi , Li Wenbing , Lu Jidong , Liu Chunyi , Yoo Jong H.
Published: March 2018

The mechanical properties of steel with different aging degree microstructure was estimated by combining LIBS and chemometrics (CCA and SVR).
The semi-synthesis, biological evaluation and docking analysis of the oxime, hydrazine and hydrazide derivatives of platensimycin
Authors: Deng Youchao , Kang Dingding , Shi Jie , Zhou Wenqing , Sun Aijun , Ju Jianhua , Zhu Xiangcheng , Shen Ben , Duan Yanwen , Huang Yong
Published: March 2018

A dozen stable platensimycin analogues were synthesized with strong antibacterial activities.
Friedelane triterpenoids: transformations toward A-ring modifications including 2-homoderivatives
Authors: Das Jayanta , Sarkar Antara , Ghosh Pranab
Published: March 2018

Common reaction strategies were employed on suitable substrates to achieve a series of C2,C3-; C3,C4- and C2,C3,C4-functionalized (including 2-homo-) friedelane triterpenoids with just one to four efficient steps.
Phase pure Ni3S2 and NiS from bis(N′-ethyl-N-piperazinylcarbodithioato-S,S′)–nickel(ii) via solvent thermolysis and aerosol assisted chemical vapour deposition
Authors: Gervas Charles , Mlowe Sixberth , Akerman Matthew P. , Revaprasadu Neerish
Published: March 2018

We report the structure of a triclinic bis(N′-ethyl-N-piperazinylcarbodithioato-S,S′)–nickel(ii) complex and its use as a single source precursor for the synthesis of nickel sulfide thin films and nanoparticles.
Taking the next step toward inert Mn2+ complexes of open-chain ligands: the case of the rigid PhDTA ligand
Authors: Pota Kristof , Garda Zoltán , Kálmán Ferenc Krisztián , Barriada José Luis , Esteban-Gómez David , Platas-Iglesias Carlos , Tóth Imre , Brücher Ernő , Tircsó Gyula
Published: March 2018

Equilibrium, dissociation kinetics, relaxometric and electrochemical properties of the [Mn(PhDTA)]2− complex were investigated and the structure of the [Mn(PhDTA)]2− complex was studied by using DFT calculations.
Chalcogen bonding interactions in organic selenocyanates: from cooperativity to chelation
Authors: Jeannin Olivier , Huynh Huu-Tri , Riel Asia Marie S. , Fourmigué Marc
Published: March 2018

Organic selenocyanates form recurrent chain-like motifs ⋯Se(R)–CN⋯Se(R)–CN⋯ through short and linear chalcogen bonding Se⋯NC interactions. A chelating motif is also observed in a DMF solvate with two neighboring CH2–SeCN groups linked to the DMF oxygen atom.
Modification of acenes for n-channel OFET materials
Authors: Naibi Lakshminarayana Arun , Ong Albert , Chi Chunyan
Published: March 2018

Various strategies to chemically modify acenes for n-channel OFETs are discussed. Such strategies could also be useful for design of efficient n-type organic semiconductors based on other π-systems.
Enhanced luminescence performance of CaO:Ce3+,Li+,F− phosphor and its phosphor-in-glass based high-power warm LED properties
Authors: Deng Jiankun , Zhang Haoran , Zhang Xuejie , Molokeev Maxim S. , Qiu Jianbei , Liu Yingliang , Lei Bingfu , Ma Li , Wang Xiaojun
Published: March 2018

CaO:Ce3+,Li+,F− phosphors with improved luminescence performance were fabricated for use in phosphor-in-glass-based high-power warm LEDs.
HF hybrid sky‐SWR system based on MIMO technology
Authors: Liu Tongxin , Hu Yaogai , Yang Guobin , Zhao Zhengyu , Zhang Lan , Wu Xiongbin , Jiang Chunhua
Published: March 2018

High‐frequency (HF) hybrid sky‐surface‐wave radar (SWR) is very useful for sea‐state extraction, and the rich content echo information is very meaningful. On the basis of the multiple‐input–multiple‐output technology, a new HF hybrid sky‐SWR system is designed. The radar transmits multi‐frequency signals and synchronously receives the echoes through multiple channels. By adding linear phase shift between frames of the frequency‐modulated interrupted continuous wave, the multi‐frequency echo signals can be separated in the Doppler spectrum after two fast Fourier transforms. It expanded the HF hybrid sky‐SWR from the single‐frequency mode to a simultaneous multi‐frequency one. Through this system, the ocean dynamics parameters at different frequencies can be simultaneously obtained. Moreover, multi‐angle information can be obtained to use for the inversion of the sea surface current and its temporal and spatial variations. Since the transmitter site and the receiver site of the radar are placed in different areas but synchronously work with multiple channels, it is very universal and convenient for network configuration and extension. As validated by the ocean exploration experiment, this system is feasible and reliable.
Spatially organized «vertical city» as a synthesis of tall buildings and airships
Authors: Gagulina Olga , Matovnikov Sergei
Published: March 2018

The paper explores the compact city concept based on the «spatial» urban development principles and describes the prerequisites and possible methods to move from «horizontal» planning to «vertical» urban environments. It highlights the close connection between urban space, high-rise city landscape and conveyance options and sets out the ideas for upgrading the existing architectural and urban planning principles. It also conceptualizes the use of airships to create additional spatial connections between urban structure elements and high-rise buildings. Functional changes are considered in creating both urban environment and internal space of tall buildings, and the environmental aspects of the new spatial model are brought to light. The paper delineates the prospects for making a truly «spatial» multidimensional city space.
Architecture of high-rise buildings as a brand of the modern Kazakhstan
Authors: Abdrassilova Gulnara , Kozbagarova Nina , Tuyakayeva Ainagul
Published: March 2018

Using practical examples article reviews urban-planning and space-planning features of design and construction of high-rise buildings in Kazakhstan conditions; methods are identified that provide for structural stability against wind and seismic loads based on innovative technical and technological solutions. Article authors stress out the fashion function of high-rise buildings in the new capital of Kazakhstan, the Astana city.
Gardening as vector of a humanization of high-rise building
Authors: Lekareva Nina , Zaslavskaya Anna
Published: March 2018

Article is devoted to issue of integration of vertical gardening into structure of high-rise building in the conditions of the constrained town-planning situation. On the basis of the analysis of the existing experience of design and building of "biopositive" high-rise building ecological, town-planning, social and constructive advantages of the organization of gardens on roofs and vertical gardens are considered [1]. As the main mechanism of increase in investment appeal of high-rise building the principle of a humanization due to gardening of high-rise building taking into account requirements of ecology, energy efficiency of buildings and improvement of quality of construction with minimization of expenses and maximizing comfort moves forward. The National Standards of Green construction designed to adapt the international requirements of architecture and construction of the energy efficient, eco-friendly and comfortable building or a complex to local conditions are considered [2,3].
High-rise buildings in the structure of an urbanized landscape and their influence on the spatial composition and image of the city
Authors: Moor Valery K. , Erysheva Elena A.
Published: March 2018

High-rise buildings play an important role in the spatial structure, composition and image of the city, as they are its spatial dominants and landmarks. The conditions of high-rise buildings perception in an urbanized landscape are changing in depending on the landscape-morphological conditions (the relief, the existence of the water area and the character of the coastline). Regularities of high-rise buildings’ spatial organization in various natural-landscape situations are considered in the research; the basic principles of high-rise elements inclusion in structure of the urbanized landscape providing their harmonious interaction are formulated.
Mixed-use development in a high-rise context
Authors: Generalova Elena M. , Generalov Viktor P. , Kuznetsova Anna A. , Bobkova Oksana N.
Published: March 2018

The article deals with an actual problem of finding techniques and methods to create a comfortable urban environment. The authors emphasize that in the existing conditions of intensive urban development greater attention should be given to spatial concentration based on and more compact distribution of population in urban space. It is stressed that including mixed-use facilities into urban realm results in a significant improvement of living environment qualitative characteristics. The paper also examines modern approaches to constructing a «compact city» for comfortable and convenient living with a mixed-use tall building development. The authors explore the world's experience of designing tall mixed-use buildings and reveal modern trends in their construction. The statistics given is based on the data analysis of a group of tall mixed-use buildings consisting of more than 400 objects, constructed in 2007-2016. The research shows functional and architectural peculiarities of this typology of tall buildings and investigates a mechanism of creating zones of mixed-use tall building development in the urban structure. In conclusion, the authors consider prospects of development and major directions of improvement of mixed-use tall building parameters for a reasonable territorial urban growth and creation of high-density and comfortable building development.
Regional approaches in high-rise construction
Authors: Iconopisceva O.G. , Proskurin G.A.
Published: March 2018

The evolutionary process of high-rise construction is in the article focus. The aim of the study was to create a retrospective matrix reflecting the tasks of the study such as: structuring the most iconic high-rise objects within historic boundaries. The study is based on contemporary experience of high-rise construction in different countries. The main directions and regional specifics in the field of high-rise construction as well as factors influencing the further evolution process are analyzed. The main changes in architectural stylistics, form-building, constructive solutions that focus on the principles of energy efficiency and bio positivity of "sustainable buildings", as well as the search for a new typology are noted. The most universal constructive methods and solutions that turned out to be particularly popular are generalized. The new typology of high-rises and individual approach to urban context are noted. The results of the study as a graphical scheme made it possible to represent the whole high-rise evolution. The new spatial forms of high-rises lead them to new role within the urban environments. Futuristic hyperscalable concepts take the autonomous urban space functions itself and demonstrate us how high-rises can replace multifunctional urban fabric, developing it inside their shells.
A second level of the Saint Petersburg skyline
Authors: Krasnopolsky Andrey , Bolotin Sergey
Published: March 2018

The article considers the history of the residential development in Saint Petersburg and states corresponding landmark dates. In recent years, changes in the altitude range of the residential development are noted, the influence of this factor on the formation of the city’s silhouette is assessed. Reasons for such changes are identified. Attractiveness of high-rise residential complexes for living is assessed. Conclusions are made of tendencies in further housing construction development in terms of its altitude range. It is noted that it is possible to locate multi-storied buildings in the periphery of the city, taking into account specific visual characteristics of the construction site and silhouette of erected buildings; as for central districts, strict regulations regarding the altitude range are needed.
Free space-planning solutions in the architecture of multi-storey buildings
Authors: Ibragimov Alexander , Danilov Alexander
Published: March 2018

Here some aspects of the development of steel frame structure design from the standpoint of geometry and morphogenesis of bearing steel structures of civil engineering objects. An alternative approach to forming constructive schemes may be application of curved steel elements in the main load-bearing system. As an example, it may be circular and parabolic arches or segments of varying outline and orientation. The considered approach implies creating large internal volumes without loss in the load-bearing capacity of the frame. The basic concept makes possible a wide variety of layout and design solutions. The presence of free internal spaces of large volume in buildings of a "skyscraper" type contributes to resolving a great number of problems, including those of communicative nature.
Vertical cities - the new form of high-rise construction evolution
Authors: Akristiniy Vera A. , Boriskina Yulia I.
Published: March 2018

The article considers the basic principles of the vertical cities formation for the creation of a comfortable urban environment in conditions of rapid population growth and limited territories. As urban growth increases, there is a need for new concepts and approaches to urban space planning through the massive introduction of high-rise construction. The authors analyzed and systematized the list of high-tech solutions for arrangement the space of vertical cities, which are an integral part of the creation of the methodology for forming a high-rise buildings. Their concept differs in scale, presence of the big areas of public spaces, tendencies to self-sufficiency and sustainability, opportunity to offer the new unique comfortable environment to the population living in them.
Energy efficiency of high-rise buildings
Authors: Zhigulina Anna Yu. , Ponomarenko Alla M.
Published: March 2018

The article is devoted to analysis of tendencies and advanced technologies in the field of energy supply and energy efficiency of tall buildings, to the history of the emergence of the concept of "efficiency" and its current interpretation. Also the article show the difference of evaluation criteria of the leading rating systems LEED and BREEAM. Authors reviewed the latest technologies applied in the construction of energy efficient buildings. Methodological approach to the design of tall buildings taking into account energy efficiency needs to include the primary energy saving; to seek the possibility of production and accumulation of alternative electric energy by converting energy from the sun and wind with the help of special technical devices; the application of regenerative technologies.
Determination of pollutants in foundry during the manufacture of metal constructions for high buildings
Authors: Ivanova Irina , Sushko Elena , Lyshnikova Anna , Prykina Larisa
Published: March 2018

Current developments are devoted to the environmental safety of the foundry. There is a significant amount of pollutants, according to dust, which is released in the working area, during the manufacture of metal structures for high buildings. From the point of dust extraction, the most unfavorable areas are shot blasting, sand-blasting chambers and knockout grills. The weight fraction of dust composition with diameters up to 20 μm reaches 43,8% by mass, according to experimental analysis. This kind of dust is the most dangerous to employees and also it creates problems for dust-cleaning in the air.
The analysis of disperse and elemental composition of dust from drobestry installations of foundry at the production of construction structures for altitude buildings
Authors: Ivanova Irina , Golovina Elena , Kulakov Kirill , Sorokin Andrey
Published: March 2018

In the production of building structures for high-rise buildings, the dangerous and harmful factors of foundry production include high concentrations of dust and harmful gases released at various stages of the process. Disperse and elemental compositions of dust determine the hygienic state of the working area of the foundry. According to experts, the presence of dust of less than 10 microns in size in the air increases the danger of getting occupational diseases, such as pneumoconiosis (silicosis), bronchitis, dermatitis, conjunctivitis. The determination of the granulometric composition of the powder sample provided was carried out by the laser diffraction method realized on a laser particle analyzer Fritsch NanoTec «ANALISETTE 22».
Calibration of the rutting model in HDM 4 on the highway network in Macedonia
Authors: Ognjenovic Slobodan , Okrepilov Vladimir , Ristov Riste , Papic Jovan
Published: March 2018

The World Bank HDM 4 model is adopted in many countries worldwide. It is consisted of the developed models for almost all types of deformation on the pavement structures, but it can’t be used as it is developed everywhere in the world without proper adjustments to local conditions such as traffic load, climate, construction specificities, maintenance level etc. This paper presents the results of the researches carried out in Macedonia for determining calibration coefficient of the rutting model in HDM 4.
Calculation of Prestressed Pressure Vessel Taking into Account the Concrete Temperature Inhomogeneity
Authors: Andreev Vladimir
Published: March 2018

The paper deals with the problem of determining the stress state of the pressure vessel (PV) with considering the concrete temperature inhomogeneity. Such structures are widely used in heat power engineering, for example, in nuclear power engineering. The structures of such buildings are quite complex and a comprehensive analysis of the stress state in them can be carried out either by numerical or experimental methods. However, a number of fundamental questions can be solved on the basis of simplified models, in particular, studies of the effect on the stressed state of the inhomogeneity caused by the temperature field.
Effect of rice husk ash and fly ash on the compressive strength of high performance concrete
Authors: Van Lam Tang , Bulgakov Boris , Aleksandrova Olga , Larsen Oksana , Ngoc Anh Pham
Published: March 2018

The usage of industrial and agricultural wastes for building materials production plays an important role to improve the environment and economy by preserving nature materials and land resources, reducing land, water and air pollution as well as organizing and storing waste costs. This study mainly focuses on mathematical modeling dependence of the compressive strength of high performance concrete (HPC) at the ages of 3, 7 and 28 days on the amount of rice husk ash (RHA) and fly ash (FA), which are added to the concrete mixtures by using the Central composite rotatable design. The result of this study provides the second-order regression equation of objective function, the images of the surface expression and the corresponding contours of the objective function of the regression equation, as the optimal points of HPC compressive strength. These objective functions, which are the compressive strength values of HPC at the ages of 3, 7 and 28 days, depend on two input variables as: x1(amount of RHA) and x2(amount of FA). The Maple 13 program, solving the second-order regression equation, determines the optimum composition of the concrete mixture for obtaining high performance concrete and calculates the maximum value of the HPC compressive strength at the ages of 28 days. The results containMaxR28HPC= 76.716 MPa when RHA = 0.1251 and FA = 0.3119 by mass of Portland cement.