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Katherine J Karriker-Jaffe, Sara L Lönn, Won K Cook, Kenneth S Kendler, Kristina Sundquist
Our goal was to test a cascade model to identify developmental pathways, or chains of risk, from neighborhood deprivation in childhood to alcohol use disorder (AUD) in young adulthood. Using Swedish general population data, we examined whether exposure to neighborhood deprivation during early and middle childhood was associated with indicators of social functioning in adolescence and emerging adulthood, and whether these were predictive of AUD. Structural equation models showed exposure to neighborhood deprivation was associated with lower school achievement during adolescence, poor social functioning during emerging adulthood, and the development of AUD for both males and females...
January 12, 2018: Health & Place
Anatolii Mokshin, Bulat N Galimzyanov
The dynamic structure factor is the quantity, which can be measured by means of Brillouin light-scattering as well as by means of inelastic scattering of neutrons and X-rays. The spectral (or frequency) moments of the dynamic structure factor define directly the sum rules of the scattering law. The theoretical scheme formulated in this study allows one to describe the dynamics of local density fluctuations in simple liquids and to obtain the expression of the dynamic structure factor in terms of the spectral moments...
January 15, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
Daniel Fritsch
Spinel ferrites in general show a rich interplay of structural, electronic, and magnetic properties. Here, we particularly focus on zinc ferrite (ZFO), which has been observed experimentally to crystallise in the cubic <i>normal</i> spinel structure. However, its magnetic ground state is still under dispute. In addition, some unusual magnetic properties in ZFO thin films or nanostructures have been explained by a possible partial cation inversion and a different magnetic interaction between the two cation sublattices of the spinel structure compared to the crystalline bulk material...
January 15, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
Dhamodharan Prabhu, Sundaraj Rajamanikandan, Mathimaran Amala, Surekha Kanagarajan, Jeyaraman Jeyakanthan
Lymphatic filariasis is a debilitating vector borne parasitic disease that infects human lymphatic system by nematode Brugia malayi. Currently available anti-filarial drugs are effective only on the larval stages of parasite. So far, no effective drugs are available for humans to treat filarial infections. In this regard, aspartate semialdehyde dehydrogenase (ASDase) in lysine biosynthetic pathway from Wolbachia endosymbiont Brugia malayi represents an attractive therapeutic target for the development of novel anti-filarial agents...
January 15, 2018: Journal of Biomolecular Structure & Dynamics
Marian Suarez-Escobar, Elizabeth Rendon-Velez
PURPOSE: This article aims to clarify the current state-of-the-art of robotic/mechanical devices for post-stroke thumb rehabilitation as well as the anatomical characteristics and motions of the thumb that are crucial for the development of any device that aims to support its motion. METHODS: A systematic literature search was conducted to identify robotic/mechanical devices for post-stroke thumb rehabilitation. Specific electronic databases and well-defined search terms and inclusion/exclusion criteria were used for such purpose...
January 15, 2018: Disability and Rehabilitation. Assistive Technology
Emily Ma Lewis, Kristen L Kroll
Human neurodevelopmental disorders (NDDs) involve mutations in hundreds of individual genes, with over-representation in genes encoding proteins that alter chromatin structure to modulate gene expression. Here, we highlight efforts to model these NDDs through in vitro differentiation of patient-specific induced pluripotent stem cells into neurons. We discuss how epigenetic regulation controls normal cortical development, how mutations in several classes of epigenetic regulators contribute to NDDs, and approaches for modeling cortical development and function using both directed differentiation and formation of cerebral organoids...
January 15, 2018: Epigenomics
Aravind Krishnamoorthy, Lindsay Bassman, Rajiv K Kalia, Aiichiro Nakano, Fuyuki Shimojo, Priya Vashishta
Optical modulation of the crystal structure and materials properties is an increasingly important technique for functionalization of two-dimensional and layered semiconductors, where traditional methods like chemical doping are ineffective. Controllable transformation between the semiconducting (H) and semimetallic (T') polytypes of transition metal chalcogenide monolayers is of central importance to two-dimensional electronics, and thermally-driven and strain-driven examples of this phase transformation have been previously reported...
January 15, 2018: Nanoscale
Maristella Alessio, Florian A Bischoff, Joachim Sauer
A hybrid QM:QM method that combines MP2 as high-level method on cluster models with density functional theory (PBE+D2) as low-level method on periodic models is applied to adsorption of methane and ethane on the MgO(001) surface for which reliable experimental desorption enthalpies are available. Two coverages are considered, monolayer (every second Mg2+ ion occupied) and one quarter coverage (one of eight Mg2+ ions occupied). Structure optimizations are performed at the hybrid MP2:(PBE+D2) level, with the MP2 energies and forces counterpoise corrected for basis set superposition error and extrapolated to the complete basis set limit...
January 15, 2018: Physical Chemistry Chemical Physics: PCCP
James S Hyde, Richard R Mett
The dielectric tube resonator (DTR) for EPR spectroscopy is introduced. It is defined as a metallic cylindrical TE011 microwave cavity that contains a dielectric tube centered on the axis of the cylinder. Contour plots of dimensions of the metallic cylinder to achieve resonance at 9.5 GHz are shown for quartz, sapphire, and rutile tubes as a function of wall thickness and average radius. These contour plots were developed using analytical equations and confirmed by finite element modeling. They can be used in two ways: design of the metallic cylinder for use at 9...
December 2017: Applied Magnetic Resonance
Aditya Jagarapu, LaMont Cannon, Ryan Zurakowski
The recent introduction of integrase inhibitors to the HIV antiviral repertoire permits us to create in vitro experiments that reliably terminate HIV infection at the point of chromosomal integration. This allows us to isolate the dynamics of a single round of infection, without needing to account for the influence of multiple overlapping rounds of infection. By measuring the various nucleic acid concentrations in a population of infected target cells at multiple time points, we can infer the rates of these molecular events with great accuracy, which allows us to compare the rates between target cells with different functional phenotypes...
May 2017: Proceedings of the ... American Control Conference
Khaja Moiduddin
The traditional methods of metallic bone implants are often dense and suffer from adverse reactions, biomechanical mismatch and lack of adequate space for new bone tissue to grow into the implant. The objective of this study is to evaluate the customized porous cranial implant with mechanical properties closer to that of bone and to improve the aesthetic outcome in cranial surgery with precision fitting for a better quality of life. Two custom cranial implants (bulk and porous) are digitally designed based on the Digital Imaging and Communications in Medicine files and fabricated using additive manufacturing...
January 1, 2018: Proceedings of the Institution of Mechanical Engineers. Part H, Journal of Engineering in Medicine
Minyu Xiao, Joshua Jasensky, Leanna L Foster, Kenichi Kuroda, Zhan Chen
Antimicrobial peptides (AMPs) free in solution can kill bacteria by disrupting bacterial cell membranes. Their modes of action have been extensively studied and various models ranging from Pore formation to Carpet-like mechanism were proposed. Surface immobilized AMPs have been used as coatings to kill bacteria and as sensors to capture bacteria, but the interaction mechanisms of surface immobilized AMPs and bacteria are not fully understood. In this research, an analytical platform, SFG-microscope, which is composed of a sum frequency generation (SFG) vibrational spectrometer and a fluorescence microscope, was used to probe molecular interactions between surface immobilized AMPs and bacteria in situ in real time at the solid/liquid interface...
January 15, 2018: Langmuir: the ACS Journal of Surfaces and Colloids
Antoine Brehault, Deepak Patil, Hrishikesh Kamat, Randall E Youngman, Lynn M Thirion, John C Mauro, Claire Corkhill, John Stuart McCloy, Ashutosh Goel
Molybdenum oxides are an integral component of the high-level waste streams being generated from the nuclear reactors in several countries. Although borosilicate glass has been chosen as the baseline waste form by most of the countries to immobilize these waste streams, molybdate oxyanions (MoO42-) exhibit very low solubility (~ 1 mol.%) in these glass matrices. In the past 3-4 decades, several studies describing the compositional and structural dependence of molybdate anions in borosilicate and aluminoborosilicate glasses have been reported in the literature, providing a basis for our understanding of fundamental science that governs the solubility and retention of these species in the nuclear waste glasses...
January 14, 2018: Journal of Physical Chemistry. B
Jasmine Viger-Gravel, Anna Schantz, Arthur C Pinon, Aaron J Rossini, Staffan Schantz, Lyndon Emsley
Here we show how dynamic nuclear polarization (DNP) nuclear magnetic resonance (NMR) spectroscopy experiments permit the atomic level structural characterization of loaded and empty lipid nanoparticles (LNPs). The LNPs used here were synthesized by microfluidic mixing technique and are composed of ionizable cationic lipid (DLin-MC3-DMA), a phospholipid (DSPC), cholesterol and PEG (DMPE-PEG 2000), as well as encapsulated cargoes which are either phosphorothioated-siRNA (50 or 100%) or mRNA. We show that LNPs form physically stable complexes with bioactive drug siRNA for a period of 94 days...
January 14, 2018: Journal of Physical Chemistry. B
Hirokazu Tsukaya
How mycoheterotrophs have evolved and how they are sustained are an enigma. Structural analyses of the plastid genome and phylogenetic analyses of mycoheterotrophs have been used to identify mycorrhizal fungi. Molecular genetic studies have also revealed the mechanism for plant-fungi interactions. However, the evolution of the small, scale-like vegetative leaves of mycoheterotrophs is unknown. As almost all genes determining leaf size affect the floral organ sizes, it is highly implausible that loss-of-function mutations in leaf size regulators caused the evolution of smaller foliage leaves in mycoheterotrophs...
January 14, 2018: New Phytologist
Shangdong Guo, Hong Lu
Hepatocyte nuclear factor 4-alpha (HNF4α) is a well-established master regulator of liver development and function. Restoration of HNF4α can treat multiple liver disorders and liver cancers. To date, HNF4α is still "undruggable" due to lack of known activating ligands. Thus, understanding the regulatory mechanism of HNF4α expression may help develop an alternative approach to modulate HNF4α protein levels. G-quadruplexes (G4) are non-canonical stable secondary structures discovered mostly in the promoters of oncogenes...
January 13, 2018: Molecular and Cellular Biochemistry
Shinsuke Koike, Darya Gaysina, Peter B Jones, Andrew Wong, Marcus Richards
BACKGROUND: Catechol-O-methyltransferase (COMT) polymorphisms play an essential role in dopamine availability in the brain. However, there has been no study investigating whether a functional four-SNP (rs6269-rs4633-rs4818-rs4680) haplotype is associated with affective symptoms over the life course. METHODS: We tested this using 2093 members of the Medical Research Council National Survey of Health and Development (MRC NSHD), who had been followed up since birth in 1946, and had data for COMT genotypes, adolescent emotional problems (age 13-15) and at least one measure of adult affective symptoms at ages 36, 43, 53, or 60-64 years...
January 6, 2018: Journal of Affective Disorders
Koji Ikezoe, Mahya Amano, Shinji Nishimoto, Ichiro Fujita
In vivo calcium (Ca2+) imaging using two-photon microscopy allows activity to be monitored simultaneously from hundreds of individual neurons within a local population. While this allows us to gain important insights into how cortical neurons represent sensory information, factors such as photo-bleaching of the Ca2+ indicator limit imaging duration (and thus the numbers of stimuli that can be tested), which in turn hampers the full characterization of neuronal response properties. Here, we demonstrate that using an encoding model combined with presentation of natural movies results in detailed characterization of receptive field (RF) properties despite the relatively short time for data collection...
January 10, 2018: NeuroImage
Lu Deng, Jincheng Du
Borosilicate glasses form an important glass forming system in both glass science and technologies. The structure and property changes of borosilicate glasses as a function of thermal history in terms of cooling rate during glass formation and simulation system sizes used in classical molecular dynamics (MD) simulation were investigated with recently developed composition dependent partial charge potentials. Short and medium range structural features such as boron coordination, Si and B Qn distributions, and ring size distributions were analyzed to elucidate the effects of cooling rate and simulation system size on these structure features and selected glass properties such as glass transition temperature, vibration density of states, and mechanical properties...
January 14, 2018: Journal of Chemical Physics
T J Zuehlsdorff, C M Isborn
The correct treatment of vibronic effects is vital for the modeling of absorption spectra of many solvated dyes. Vibronic spectra for small dyes in solution can be easily computed within the Franck-Condon approximation using an implicit solvent model. However, implicit solvent models neglect specific solute-solvent interactions on the electronic excited state. On the other hand, a straightforward way to account for solute-solvent interactions and temperature-dependent broadening is by computing vertical excitation energies obtained from an ensemble of solute-solvent conformations...
January 14, 2018: Journal of Chemical Physics
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