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Biased molecules

Aaron Zhenghui Thong, Milo S P Shaffer, Andrew P Horsfield
A donor-acceptor system, 4-thiophenyl-azafulleroid (4TPA-C60 ), is investigated at the point of HOMO/LUMO resonance and beyond to understand how negative differential resistance (NDR) features may be observed in such systems. Our previous investigation showed that charge transfer between the occupied and unoccupied states at resonance hindered crossing of the HOMO and LUMO levels, thus preventing the formation of an NDR feature. In this work, it is shown that the negative differential resistance feature of 4TPA-C60 can be tailored based on the couplings at the metal/molecule interface...
June 14, 2018: Scientific Reports
Alessandra Vella, Mario Mascalchi
Single-photon emission computed tomography (SPECT) and positron emission tomography (PET) with different radiotracers enable regional evaluation of blood flow and glucose metabolism, of receptors and transporters of several molecules, and of abnormal deposition of peptides and proteins in the brain. The cerebellum has been used as a reference region for different radiotracers in several disease conditions. Whole-brain voxel-wise analysis is not affected by a priori knowledge bias and should be preferred. SPECT and PET have contributed to establishing the cerebellum role in motion, cognition, and emotion control in physiologic and pathophysiologic conditions...
2018: Handbook of Clinical Neurology
Mona S Minkara, Rebecca Kristine Lindsey, Robert H Hembree, Connor L Venteicher, Sumanth Narahari Jamadagni, David Michael Eike, Ahmad F Ghobadi, Peter H Koenig, J Ilja Siepmann
Understanding solute uptake into soft micro-structured materials, such as bilayers and worm-like and spherical micelles, is of interest in the pharmaceutical, agricultural, and personal care industries. To obtain molecular-level insight on the effects of solutes loading into a lamellar phase, we utilize the Shinoda-Devane-Klein (SDK) coarse-grain force field in conjunction with configurational-bias Monte Carlo (CBMC) simulations in the osmotic Gibbs ensemble. The lamellar phase is comprised of a bilayer formed by triethylene glycol mono- n-decyl ether (C10E3) surfactants surrounded by water with a 50/50 surfactant/water weight ratio...
June 14, 2018: Langmuir: the ACS Journal of Surfaces and Colloids
Milda Mickute, Milda Nainyte, Lina Vasiliauskaite, Alexandra Plotnikova, Viktoras Masevicius, Saulius Klimašauskas, Giedrius Vilkaitis
S-adenosyl-L-methionine-dependent 2'-O-methylati-on of the 3'-terminal nucleotide plays important roles in biogenesis of eukaryotic small non-coding RNAs, such as siRNAs, miRNAs and Piwi-interacting RNAs (piRNAs). Here we demonstrate that, in contrast to Mg2+/Mn2+-dependent plant and bacterial homologues, the Drosophila DmHen1 and human HsHEN1 piRNA methyltransferases require cobalt cations for their enzymatic activity in vitro. We also show for the first time the capacity of the animal Hen1 to catalyse the transfer of a variety of extended chemical groups from synthetic analogues of the AdoMet cofactor onto a wide range (22-80 nt) of single-stranded RNAs permitting their 3'-terminal functionalization and labelling...
June 13, 2018: Nucleic Acids Research
Zuoti Xie, Ioan Bâldea, C Daniel Frisbie
Many attempts to obtain high current rectification ratios (RRs) in molecular electronics are triggered by a potentiometer rule argument, which predicts that a strongly asymmetric location of the dominant molecular orbital yields large RR-values. Invoking this argument, molecular junctions based on alkane monothiols (CnT) can be expected to exhibit high RRs; the HOMO of these molecules is localized on the thiol terminal group bonded to one electrode. The extensive current-voltage ( I - V ) results for CP-AFM (conducting probe atomic force microscope) CnT junctions of various molecular lengths ( n = 7, 8, 9, 10, and 12) and different metallic contacts (Ag, Au, and Pt) are consistent with conduction dominated by the HOMO, but the measured RR ∼ 1...
May 21, 2018: Chemical Science
Federica Pierini, Tobias L Lenz
The highly polymorphic genes of the major histocompatibility complex (MHC) play a key role in adaptive immunity. Divergent allele advantage, a mechanism of balancing selection, is proposed to contribute to their exceptional polymorphism. It assumes that MHC genotypes with more divergent alleles allow for broader antigen-presentation to immune effector cells, by that increasing immunocompetence. However, the direct correlation between pairwise sequence divergence and the corresponding repertoire of bound peptides has not been studied systematically across different MHC genes...
June 8, 2018: Molecular Biology and Evolution
Ping Chen, Xinyun Jing, Jian Ren, Han Cao, Pei Hao, Xuan Li
Motivation: The launch of the BioNano next-generation mapping system has greatly enhanced the performance of physical map construction, thus rapidly expanding the application of optical mapping in genome research. Data biases have profound implications for downstream applications. However, very little is known about the properties and biases of BioNano data, and the very factors that contribute to whole-genome optical map assembly. Results: We generated BioNano molecule data from eight organisms with diverse base compositions...
June 11, 2018: Bioinformatics
Jing-Yun Chen, Ya-Wen Chang, Si-Zhu Zheng, Ming-Xing Lu, Yu-Zhou Du
Liriomyza chinensis is a serious pest of onions in many countries, especially in East Asia. We sequenced the complete mitochondrial genome of this species and compared it with five other Agromyzidae species. The L. chinensis mitogenome is a double-stranded 16,175 bp circular molecule with an A + T content of 78.3%. It contains 37 genes and a control region as do the sequenced Liriomyza species. The mitogenomes of L. chinensis and other Agromyzidae species showed a clear bias in nucleotide composition with a positive AT-skew...
June 11, 2018: Scientific Reports
Borislav Naydenov, Samuel Torsney, Alejandro Santana Bonilla, Mohamed El Garah, Artur Ciesielski, Andrea Gualandi, Luca Mengozzi, Pier Giorgio Cozzi, Rafael Gutierrez, Paolo Samorì, Gianaurelio Cuniberti, John J Boland
We combine ambient (air) and ultra-high vacuum (UHV) scanning tunneling microscopy (STM) and spectroscopy (STS) investigations together with density functional theory (DFT) calculations to gain a sub-nanometer insight into the structure and dynamic of two dimensional (2D) surface-supported molecular networks. The planar tetraferrocene-porphyrin molecules employed in this study undergo spontaneous self-assembly via the formation of hydrogen bonded networks at the gold substrate-solution interface. To mimic liquid phase ambient deposition conditions, film formation was accomplished in UHV by electro-spraying a solution of the molecule in chloroform onto an Au(111) substrate, thereby providing access to the full spectroscopic capabilities of STM that can be hardly attained under ambient conditions...
June 11, 2018: Langmuir: the ACS Journal of Surfaces and Colloids
Yan Yan, Sky Dominguez, Daniel W Fisher, Hongxin Dong
Clinical studies indicate that Alzheimer's disease (AD) disproportionately affects women in both disease prevalence and severity, but the mechanisms underlying this sex divergence are unknown. Though some have suggested this difference in risk is a reflection of known differences in longevity between men and women, mounting clinical and preclinical evidence supports women also having intrinsic susceptibilities towards the disease. While a number of potential risk factors have been hypothesized to affect these differences in risks, none have been definitively verified...
February 2018: Neurobiology of Stress
Yaqian Wang, Mengyin Li, Hu Qiu, Chan Cao, Mingbo Wang, Xueyuan Wu, Jin Huang, Yi-Lun Ying, Yi-Tao Long
The aerolysin nanopore is an emerging platform for single molecule analysis which displays high spatial and temporal reso-lution for the discrimination of single nucleotides, identification of DNA base modification and analyzing the structural tran-sition of DNAs. However, to overcome the challenge of achieving the ultimate goal of the widespread real analytical application, it is urgent to probe the sensing regions of the aerolysin to further improve the sensitivity. In this paper, we explore the sensing regions of the aerolysin nanopore by a series of well-designed mutant nanopore experiments combined with molecu-lar dynamics simulations-based electrostatic analysis...
June 8, 2018: Analytical Chemistry
Jingjing Guo, Xiahui Sun, Huiquan Yin, Ting Wang, Yan Li, Chunxue Zhou, Huaiyu Zhou, Shenyi He, Hua Cong
Multiple antigenic peptide (MAP) vaccines have advantages over traditional Toxoplasma gondii vaccines, but are more susceptible to enzymatic degradation. As an effective delivery system, chitosan microspheres (CS) can overcome this obstacle and act as a natural adjuvant to promote T helper 1 (Th1) cellular immune responses. In this study, we use chitosan microparticles to deliver multiple antigenic epitopes from GRA10 (G10E), containing three dominant epitopes. When G10E was entrapped within chitosan microparticles (G10E-CS), adequate peptides for eliciting immune response were loaded in the microsphere core and this complex released G10E peptides stably...
2018: Frontiers in Cellular and Infection Microbiology
Abraham Yosipof, Rita C Guedes, Alfonso T García-Sosa
Data mining approaches can uncover underlying patterns in chemical and pharmacological property space decisive for drug discovery and development. Two of the most common approaches are visualization and machine learning methods. Visualization methods use dimensionality reduction techniques in order to reduce multi-dimension data into 2D or 3D representations with a minimal loss of information. Machine learning attempts to find correlations between specific activities or classifications for a set of compounds and their features by means of recurring mathematical models...
2018: Frontiers in Chemistry
William H Bailey, Amy Lavin Williams, Megan Jeanne Leonhard
BACKGROUND: Air ions are molecules of air that have become ionized-that is, they have either lost or gained an electrical charge. Past speculation has suggested that exposure to positive air ions may be harmful to one's health, while exposure to negative air ions may be associated with beneficial health effects. Air ions arise from natural sources as well as direct-current transmission lines and commercial ionizers. Several recent clinical studies have suggested therapeutic effects of air ions on various types of depression at exposure levels 10- to 1000-fold higher than most previous human studies...
June 5, 2018: Biomedical Engineering Online
Yunjun Xiao, Junjie Xia, Yuebin Ke, Jinquan Cheng, Jianhui Yuan, Shuang Wu, Ziquan Lv, Suli Huang, Jean H Kim, Samuel Yeung-Shan Wong, Eng-Kiong Yeoh, Graham A Colditz, Xuefen Su
OBJECTIVE: Several randomized controlled trials (RCTs) have assessed the effects of nut consumption on inflammatory markers. However, the results have been inconsistent. The aim of this meta-analysis of RCTs was to quantitatively evaluate the effects of nut consumption on selected inflammatory markers. METHODS: PubMed, Embase, Cochrane Library database, and Google Scholar were searched for published RCTs that reported the effects of nuts on inflammatory markers as primary or secondary outcomes in an adult population (aged ≥18 y)...
March 27, 2018: Nutrition
Gang Wu, Liying Fan, Michael N Edmondson, Timothy Shaw, Kristy Boggs, John Easton, Michael C Rusch, Thomas R Webb, Jinghui Zhang, Philip M Potter
The recent identification of compounds that interact the spliceosome (sudemycins, spliceostatin A, and meamycin) indicate that these molecules modulate alternative splicing via SF3B1 inhibition. Through whole transcriptome sequencing, we have demonstrated that treatment of Rh18 cells with sudemycin leads to exon skipping as the predominant aberrant splicing event. This was also observed following reanalysis of published RNAseq datasets derived from Hela cells after spliceostatin A exposure. These results are in contrast to previous reports that indicate that intron retention was the major consequence of SF3B1 inhibition...
May 29, 2018: RNA
Myungjae Yang, Duckhyung Cho, Jeongsu Kim, Narae Shin, Shashank Shekhar, Seunghun Hong
A method is developed to directly map nanoscale "noise-source switching" phenomena during the optoelectronic switching of phase-separated polymer nanocomposites of tetrathiafulvalene (TTF) and phenyl-C61 -butyric acid methyl ester (PCBM) molecules dispersed in a polystyrene (PS) matrix. In the method, electrical current and noise maps of the nanocomposite film are recorded using a conducting nanoprobe, enabling the mapping of a conductivity and a noise-source density. The results provide evidence for a repeated modulation in noise sources, a "noise-source switching," in each stage of a switching cycle...
May 27, 2018: Small
Arash Moeini, Alessio Cimmino, Giovanni Dal Poggetto, Mariaelena Di Biase, Antonio Evidente, Marco Masi, Paola Lavermicocca, Francesca Valerio, Antonella Leone, Gabriella Santagata, Mario Malinconico
In this study, chitosan based microbeads containing Ungeremine, an antimicrobial alkaloid particularly active against Penicillium roqueforti, a filamentous fungus responsible of the bakery products deterioration, were prepared by external gelation by using sodium tripolyphosphate (TPP) as crosslinking agent. The stability of the beads, as well as the loading efficiency of the bioactive molecule, were assessed at different pH and TPP concentrations resulting particularly enhanced at low pH. All the microbeads evidenced antimicrobial activity against Penicillium roqueforti...
September 1, 2018: Carbohydrate Polymers
Fan Yang, Jian Guan, Rui Li, Xuemei Li, Jingjing Niu, Renjie Shang, Jie Qi, Xubo Wang
Spermatogenesis is the process during which spermatocytes undergo meiosis to produce spermatozoa. Sertoli-Sertoli and Sertoli-spermatogenic junctions are important for the maturity and release of sperms. These junctions, which are related to male infertility, have been reported in mammals but are unclear in teleost species. In this study, the RNAs in the gonads of 1.5-year-old Japanese flounders were sequenced using Illumina. The miRNA expression profiles in the mature gonads of males and females were characterized...
May 19, 2018: Comparative Biochemistry and Physiology. Part D, Genomics & Proteomics
Andrei Ciuca, Alina Asandei, Irina Schiopu, Aurelia Apetrei, Loredana Mereuta, Chang Ho Seo, Yoonkyung Park, Tudor Luchian
Peptide nucleic acids (PNAs) are artificial, oligonucleotides analogues, where the sugar-phosphate backbone has been substituted with a peptide-like N-(2- aminoethyl)glycine backbone. Due to their inherent benefits, such as increased stability and enhanced binding affinity towards DNA or RNA substrates, PNAs are intensively studied and considered beneficial for the fields of materials and nanotechnology science. Herein, we designed cationic polypeptide-functionalized, 10-mer PNAs, and demonstrated the feasible detection of hybridization with short, complementary DNA substrates, following analytes interac-tion with the vestibule entry of an α-hemolysin (α-HL) nanopore...
May 25, 2018: Analytical Chemistry
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