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https://www.readbyqxmd.com/read/28535338/a-flexible-lithium-ion-fiber-battery-by-regularly-stacking-two-dimensional-titanium-oxide-nanosheets-hybridized-with-reduced-graphene-oxide
#1
Tatsumasa Hoshide, Yuanchuan Zheng, Junyu Hou, Zhiqiang Wang, Qingwen Li, Zhigang Zhao, Renzhi Ma, Takayoshi Sasaki, Fengxia Geng
Increasing interest has recently been devoted to developing small, rapid, and portable electronic devices; thus, it is becoming critically important to provide matching light and flexible energy-storage systems to power them. To this end, compared with the inevitable drawbacks of being bulky, heavy, and rigid for traditional planar sandwiched structures, linear fiber-shaped lithium-ion batteries (LIB) have become increasingly important owing to their combined superiorities of miniaturization, adaptability, and weavability, the progress of which is heavily dependent on developing new fiber-shaped electrodes...
May 23, 2017: Nano Letters
https://www.readbyqxmd.com/read/28535337/overall-structural-model-of-ns5a-protein-from-hepatitis-c-virus-and-modulation-by-mutations-confering-resistance-of-virus-replication-to-cyclosporin-a
#2
Aurelie Badillo, Veronique Brechot, Stephane Sarrazin, François-Xavier Cantrelle, Frederic Delolme, Marie-Laure Fogeron, Jennifer Molle, Roland Montserret, Anja Bockmann, Ralf Bartenschlager, Volker Lohmann, Guy Lippens, Sylvie Ricard-Blum, Xavier Hanoulle, Francois Penin
Hepatitis C virus (HCV) nonstructural protein 5A (NS5A) is a RNA-binding phosphoprotein composed of a N-terminal membrane anchor (AH), a structured domain 1 (D1) and two intrinsically disordered domains (D2 and D3). The knowledge of the functional architecture of this multifunctional protein remains limited. We report here that NS5A-D1D2D3 produced in a wheat germ cell-free system is obtained under a highly phosphorylated state. Its NMR analysis revealed that these phosphorylations do not change the disordered nature of D2 and D3 domains but increase the number of conformers due to partial phosphorylations...
May 23, 2017: Biochemistry
https://www.readbyqxmd.com/read/28535068/a-conformal-lithium-fluoride-protection-layer-on-three-dimensional-lithium-by-non-hazardous-gaseous-reagent-freon
#3
Dingchang Lin, Yayuan Liu, Wei Chen, Guangmin Zhou, Kai Liu, Bruce S Dunn, Yi Cui
Research on lithium (Li) metal chemistry has been rapidly gaining momentum nowadays not only because of the appealing high theoretical capacity, but also its indispensable role in the next-generation Li-S and Li-air batteries. However, two root problems of Li metal, namely high reactivity and infinite relative volume change during cycling, bring about numerous other challenges that impede its practical applications. In the past, extensive studies have targeted these two root causes by either improving interfacial stability or constructing a stable host...
May 23, 2017: Nano Letters
https://www.readbyqxmd.com/read/28535051/structural-properties-of-nonionic-monorhamnolipid-aggregates-in-water-studied-by-classical-molecular-dynamics-simulations
#4
Elango Munusamy, Charles M Luft, Jeanne E Pemberton, Steven D Schwartz
Molecular dynamics simulations were carried out to investigate the structure and stabilizing factors of aggregates of the nonionic form of the most common congener of monorhamnolipids, α-rhamnopyranosyl-β-hydroxydecanoyl-β-hydroxydecanoate (Rha- C10-C10), in water. Aggregates of size ranging from 5 monomers to 810 monomers were observed in the simulation forming spherical and ellipsoidal structures, a torus like structure and a unilamellar vesicle. The effects of hydrophobic chain conformation and alignment in the aggregate, role of H-bonds between monomer...
May 23, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28534912/prediction-on-the-light-assisted-exfoliation-of-multilayered-arsenene-by-the-photo-isomerization-of-azobenzene
#5
Jun Zhao, Chunyan Liu, Wanlin Guo, Jing Ma
The exfoliation of gray arsenic into single- or few-layered arsenene is a challenge of utmost importance. We propose here that the conformational change in the photo-isomerization of azobenzene-based photochromes might be used to promote the exfoliation of multilayered arsenene. Our density functional theory calculations show that the trans-to-cis conformational change can lead to an increase of the adjacent interlayer distance of arsenene from 6.59 Å to 11.07 Å. Starting from the transition state, the azobenzene molecule can be isomerized into the more stable trans form based on further ab initio molecular dynamics simulations...
May 23, 2017: Nanoscale
https://www.readbyqxmd.com/read/28534783/nahal-flex-a-numerical-and-alphabetical-hinge-detection-algorithm-for-flexible-protein-structure-alignment
#6
Samira Fotoohifiroozabadi, Mohd Saberi Mohamad, Safaai Deris
Flexible proteins are proteins that have conformational changes in their structures. Protein flexibility analysis is critical for classifying and understanding protein functionality. For that analysis, the hinge areas where proteins show flexibility must be detected. To detect the location of the hinges, previous methods have utilized the three-dimensional (3D) structure of proteins, which is highly computational. To reduce the computational complexity, this study proposes a novel text-based method using structural alphabets (SAs) for detecting the hinge position, called NAHAL-Flex...
May 17, 2017: IEEE/ACM Transactions on Computational Biology and Bioinformatics
https://www.readbyqxmd.com/read/28534625/reaction-mechanisms-of-the-atomic-layer-deposition-of-tin-oxide-thin-films-using-tributyltin-ethoxide-and-ozone
#7
Charith E Nanayakkara, Guo Liu, Abraham Vega, Charles L Dezelah, Ravindra K Kanjolia, Yves J Chabal
Uniform and conformal deposition of tin oxide thin films is important for several applications in electronics, gas sensing and transparent conducting electrodes. Thermal Atomic layer deposition (ALD) is often best suited for these applications, but its implementation requires a mechanistic understanding of the initial nucleation and subsequent ALD processes. To this end, in-situ FTIR and ex-situ XPS have been used to explore the ALD of tin oxide films using tributyltin ethoxide and ozone on an OH-terminated, SiO2-passivated Si(111) substrate...
May 23, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28534583/size-dependent-conformational-change-in-halogen-%C3%AF-interaction-from-benzene-to-graphene
#8
Dong Yeon Kim, Jenica Marie L Madridejos, Miran Ha, Jun-Hyeong Kim, David ChangMo Yang, Chunggi Baig, Kwang S Kim
Diatomic halogen molecules X2 (X = Cl/Br) favor the edge-to-face conformation on benzene with significant electrostatic interaction via halogen bonding. In contrast, they favor the stacked conformation on graphene with negligible electrostatic interaction. As the aromatic ring expands, the inner facial side becomes almost electrostatically neutral. On coronene, the two conformations are compatible.
May 23, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28534408/modulation-of-the-conformational-dynamics-of-apo-adenylate-kinase-through-a-%C3%AF-cation-interaction
#9
Ritaban Halder, Rabindra Nath Manna, Sandipan Chakraborty, Biman Jana
Large scale conformational transition from open to closed state of adenylate kinase (ADK) is essential for its catalytic cycle. Apo-ADK undergoes conformational transition in such a way that closely resembles open to closed conformational transition. Here, equilibrium simulations, free energy simulations, QM/MM calculations in combination with several bioinformatics approaches have been used to explore the molecular origin of this conformational transition in apo-ADK. Apart from its conventional open state, E...
May 23, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28534393/simple-approach-to-high-performance-stretchable-heaters-based-on-kirigami-patterning-of-conductive-paper-for-wearable-thermotherapy-applications
#10
Nam-Su Jang, Kang-Hyun Kim, Sung-Hun Ha, Soo-Ho Jung, Hye Moon Lee, Jong-Man Kim
Recent efforts to develop stretchable resistive heaters open up the possibility for their use in wearable thermotherapy applications. Such heaters should have high electrothermal performance and stability to be used practically, and the fabrication must be simple, economic, reproducible, and scalable. Here we present a simple yet highly efficient way of producing high-performance stretchable heaters, which is based on a facile kirigami pattering (the art of cutting and folding paper) of a highly conductive paper for practical wearable thermotherapy...
May 23, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28534382/meta-meta-analysis-a-paradigm-in-the-case-of-surgical-publications
#11
Georgios C Sotiropoulos, Nikolaos Machairas, Stylianos Kykalos, Paraskevas Stamopoulos, Anastasia Prodromidou, Athanasios Katsargyris
PURPOSE: Meta-analyses are considered to provide level I-II evidence. Based on this premise, several statements have been developed to standardize guidelines and optimize results. The purpose of this study was to investigate the quality of the information delivered by meta-analyses. METHODS: Meta-analyses published in Annals of Surgery during an 11-year period were reviewed whereas individual publications of each meta-analysis were assessed. An Excel database encompassing 29 parameters was constructed based on the Quality of Reporting of Meta-analyses (QUOROM) statement...
March 2017: Journal of B.U.ON.: Official Journal of the Balkan Union of Oncology
https://www.readbyqxmd.com/read/28534196/in-silico-analysis-of-shiga-toxins-stxs-to-identify-new-potential-vaccine-targets-for-shiga-toxin-producing-escherichia-coli
#12
Maryam Golshani, Mana Oloomi, Saeid Bouzari
Shiga toxins belong to a family of structurally and functionally related toxins serving as the main virulence factors for pathogenicity of the Shiga toxin-producing Escherichia coli (STEC) associating with Hemolytic uremic syndrome (HUS). At present, there is no effective treatment or prevention for HUS. The aim of the present study was to find conserved regions within the amino acid sequences of Stx1, Stx2 (Shiga toxin) and their variants. In this regard, In-silico identification of conformational continuous B cell and T-cell epitopes was performed in order to introduce new potential vaccine candidates...
December 2016: In Silico Pharmacology
https://www.readbyqxmd.com/read/28534193/antagonist-perturbation-mechanism-for-activation-function-2-fixed-motifs-active-conformation-and-docking-mode-of-retinoid-x-receptor-antagonists
#13
Motonori Tsuji
HX531, which contains a dibenzodiazepine skeleton, is one of the first retinoid X receptor (RXR) antagonists. Functioning via RXR-PPARγ heterodimer, this compound is receiving a lot of attention as a therapeutic drug candidate for diabetic disease controlling differentiation of adipose tissue. However, the active conformation of HX531 for RXRs is not well established. In the present study, quantum mechanics calculations and molecular mechanical docking simulations were carried out to precisely study the docking mode of HX531 with the human RXRα ligand-binding domain, as well as to provide a new approach to drug design using a structure-based perspective...
May 22, 2017: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/28534082/conformational-dynamics-and-alignment-properties-of-loop-lanthanide-binding-tags-lbts-studied-in-interleukin-1%C3%AE
#14
Dominic Barthelmes, Katja Barthelmes, Kai Schnorr, Hendrik R A Jonker, Bianca Bodmer, Karen N Allen, Barbara Imperiali, Harald Schwalbe
Encodable lanthanide binding tags (LBTs) have become an attractive tool in modern structural biology as they can be expressed as fusion proteins of targets of choice. Previously, we have demonstrated the feasibility of inserting encodable LBTs into loop positions of interleukin-1β (Barthelmes et al. in J Am Chem Soc 133:808-819, 2011). Here, we investigate the differences in fast dynamics of selected loop-LBT interleukin-1β constructs by measuring (15)N nuclear spin relaxation experiments. We show that the loop-LBT does not significantly alter the dynamic motions of the host protein in the sub-τc-timescale and that the loop-LBT adopts a rigid conformation with significantly reduced dynamics compared to the terminally attached encodable LBT leading to increased paramagnetic alignment strength...
May 22, 2017: Journal of Biomolecular NMR
https://www.readbyqxmd.com/read/28533982/lid-opening-and-conformational-stability-of-t1-lipase-is-mediated-by-increasing-chain-length-polar-solvents
#15
Jonathan Maiangwa, Mohd Shukuri Mohamad Ali, Abu Bakar Salleh, Raja Noor Zaliha Raja Abd Rahman, Yahaya M Normi, Fairolniza Mohd Shariff, Thean Chor Leow
The dynamics and conformational landscape of proteins in organic solvents are events of potential interest in nonaqueous process catalysis. Conformational changes, folding transitions, and stability often correspond to structural rearrangements that alter contacts between solvent molecules and amino acid residues. However, in nonaqueous enzymology, organic solvents limit stability and further application of proteins. In the present study, molecular dynamics (MD) of a thermostable Geobacillus zalihae T1 lipase was performed in different chain length polar organic solvents (methanol, ethanol, propanol, butanol, and pentanol) and water mixture systems to a concentration of 50%...
2017: PeerJ
https://www.readbyqxmd.com/read/28533975/an-exhaustive-survey-of-regular-peptide-conformations-using-a-new-metric-for-backbone-handedness-h
#16
Ranjan V Mannige
The Ramachandran plot is important to structural biology as it describes a peptide backbone in the context of its dominant degrees of freedom-the backbone dihedral angles φ and ψ (Ramachandran, Ramakrishnan & Sasisekharan, 1963). Since its introduction, the Ramachandran plot has been a crucial tool to characterize protein backbone features. However, the conformation or twist of a backbone as a function of φ and ψ has not been completely described for both cis and trans backbones. Additionally, little intuitive understanding is available about a peptide's conformation simply from knowing the φ and ψ values of a peptide (e...
2017: PeerJ
https://www.readbyqxmd.com/read/28533894/a-scaffold-merging-approach-to-hsp90-c-terminal-inhibition-synthesis-and-evaluation-of-a-chimeric-library
#17
Rachel E Davis, Zheng Zhang, Brian S J Blagg
Inhibition of the Hsp90 C-terminus is an attractive therapeutic paradigm for the treatment of cancer, however the developmental space of C-terminal inhibitors is limited. It was hypothesized that the combination of two previously identified scaffolds into a single structure could provide a platform for which to probe the three-dimensional space within the Hsp90 C-terminal binding pocket. The resulting chimeric compounds displayed anti-proliferative activity at low micromolar concentrations and manifested inhibitory activity in an Hsp90-dependent rematuration assay...
March 1, 2017: MedChemComm
https://www.readbyqxmd.com/read/28533803/use-of-ultrasound-in-image-guided-high-dose-rate-brachytherapy-enumerations-and-arguments
#18
REVIEW
Susovan Banerjee, Tejinder Kataria, Deepak Gupta, Shikha Goyal, Shyam Singh Bisht, Trinanjan Basu, Ashu Abhishek
Inherently, brachytherapy is the most conformal radiotherapeutic technique. As an aid to brachytherapy, ultrasonography (USG) serves as a portable, inexpensive, and simple to use method allowing for accurate, reproducible, and adaptive treatments. Some newer brachytherapy planning systems have incorporated USG as the sole imaging modality. Ultrasonography has been successfully used to place applicator and dose planning for prostate, cervix, and anal canal cancers. It can guide placement of brachytherapy catheters for all other sites like breast, skin, and head and neck cancers...
April 2017: Journal of Contemporary Brachytherapy
https://www.readbyqxmd.com/read/28533802/interobserver-variations-of-target-volume-delineation-and-its-impact-on-irradiated-volume-in-accelerated-partial-breast-irradiation-with-intraoperative-interstitial-breast-implant
#19
Ritu Raj Upreti, Ashwini Budrukkar, Tabassum Wadasadawala, Shagun Misra, Lavanya Gurram, Rima Pathak, Deepak D Deshpande
PURPOSE: To investigate the interobserver variations in delineation of lumpectomy cavity (LC) and clinical target volume (CTV), and its impact on irradiated volume in accelerated partial breast irradiation using intraoperative multicatheter brachytherapy. MATERIAL AND METHODS: Delineation of LC and CTV was done by five radiation oncologists on planning computed tomography (CT) scans of 20 patients with intraoperative interstitial breast implant. Cavity visualization index (CVI), four-point index ranging from (0 = poor) to (3 = excellent) was created and assigned by observers for each patient...
April 2017: Journal of Contemporary Brachytherapy
https://www.readbyqxmd.com/read/28533781/myelin-oligodendrocyte-glycoprotein-deciphering-a-target-in-inflammatory-demyelinating-diseases
#20
REVIEW
Patrick Peschl, Monika Bradl, Romana Höftberger, Thomas Berger, Markus Reindl
Myelin oligodendrocyte glycoprotein (MOG), a member of the immunoglobulin (Ig) superfamily, is a myelin protein solely expressed at the outermost surface of myelin sheaths and oligodendrocyte membranes. This makes MOG a potential target of cellular and humoral immune responses in inflammatory demyelinating diseases. Due to its late postnatal developmental expression, MOG is an important marker for oligodendrocyte maturation. Discovered about 30 years ago, it is one of the best-studied autoantigens for experimental autoimmune models for multiple sclerosis (MS)...
2017: Frontiers in Immunology
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