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https://www.readbyqxmd.com/read/29166042/laplace-transformed-multi-reference-second-order-perturbation-theories-in-the-atomic-and-active-molecular-orbital-basis
#1
Benjamin Helmich-Paris, Stefan Knecht
In the present article, we show how to formulate the partially contracted n-electron valence second-order perturbation theory (NEVPT2) energies in the atomic and active molecular orbital basis by employing the Laplace transformation of orbital-energy denominators (OEDs). As atomic-orbital (AO) basis functions are inherently localized and the number of active orbitals is comparatively small, our formulation is particularly suited for a linearly scaling NEVPT2 implementation. In our formulation, there are two kinds of NEVPT2 energy contributions, which differ in the number of active orbitals in the two-electron integrals involved...
June 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29165989/bispentafluorophenyl-containing-additive-enhancing-efficiency-and-morphological-stability-of-polymer-solar-cells-via-hand-grabbing-like-supramolecular-pentafluorophenyl-fullerene-interactions
#2
Kai-En Hung, Che-En Tsai, Shao-Ling Chang, Yu-Ying Lai, U-Ser Jeng, Fong-Yi Cao, Chain-Shu Hsu, Chun-Jen Su, Yen-Ju Cheng
A new class of additive materials bis(pentafluorophenyl) diesters (BFEs) where the two pentafluorophenyl (C6F5) moieties are attached at the both ends of a linear aliphatic chain with tunable tether lengths (BF5, BF7, and BF13) were designed and synthesized. In the presence of the BF7 to restrict the migration of fullerene by hand-grabbing-like supramolecular interactions induced between the C6F5 groups and the surface of fullerene, the P3HT:PC61BM:BF7 device showed stable device characteristics after thermal heating at 150 oC for 25 h...
November 22, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29165686/optimal-timing-for-blastomere-biopsy-of-8-cell-embryos-for-preimplantation-genetic-diagnosis
#3
Y Kalma, L Bar-El, S Asaf-Tisser, M Malcov, A Reches, J Hasson, H Amir, F Azem, D Ben-Yosef
STUDY QUESTION: What is the optimal timing for blastomere biopsy during the 8-cell stage, at which embryos will have the best implantation potential? SUMMARY ANSWER: Fast-cleaving embryos that are biopsied during the last quarter (Q4) of the 8-cell stage and are less affected by the biopsy procedure, and their implantation potential is better than that of embryos biopsied earlier during the 8-cell stage (Q1-Q3). WHAT IS KNOWN ALREADY: Blastomer biopsy from cleavage-stage embryos is usually performed on the morning of Day 3 when the embryos are at the 6- to 8-cell stage and is still the preferred biopsy method for preimplantation genetic diagnosis (PGD) for monogentic disorders or chromosomal translocations...
November 20, 2017: Human Reproduction
https://www.readbyqxmd.com/read/29165101/therapeutic-potentials-and-cytochrome-p450-mediated-interactions-involving-herbal-products-indicated-for-diabetes-mellitus
#4
Cyprian Ogbonna Onyeji, Sharon I Igbinoba, Gbola Olayiwola
There has been an increase in the use of herbal products to complement conventional drugs in the treatment of various diseases especially in developing countries. This may be attributable to the relatively cost-effectiveness and ease of accessibility of these products as well as the perception of their safety profiles. However, there are numerous literature reports on herbs altering the pharmacokinetics and pharmacodynamics of other co-administered drugs thereby modulating the therapeutic outcomes. The prevalence of diabetes is on a steady increase worldwide and it is now identified as one of the main threats to human health...
November 20, 2017: Drug Metabolism Letters
https://www.readbyqxmd.com/read/29164825/autism-spectrum-disorder-and-birth-spacing-findings-from-the-study-to-explore-early-development-seed
#5
Laura A Schieve, Lin H Tian, Carolyn Drews-Botsch, Gayle C Windham, Craig Newschaffer, Julie L Daniels, Li-Ching Lee, Lisa A Croen, M Danielle Fallin
Previous studies of autism spectrum disorder (ASD) and birth spacing had limitations; few examined phenotypic case subtypes or explored underlying mechanisms for associations and none assessed whether other (non-ASD) developmental disabilities (DDs) were associated with birth spacing. We assessed associations between inter-pregnancy interval (IPI) and both ASD and other DDs using data from the Study to Explore Early Development, a multi-site case-control study with rigorous case-finding and case-classification methods and detailed data collection on maternal reproductive history...
November 22, 2017: Autism Research: Official Journal of the International Society for Autism Research
https://www.readbyqxmd.com/read/29164720/mechanistic-insights-into-growth-of-surface-mounted-metal-organic-framework-films-resolved-by-infrared-nano-spectroscopy
#6
Guusje Delen, Zoran Ristanović, Laurens D B Mandemaker, Bert M Weckhuysen
Control over assembly, orientation, and defect-free growth of metal-organic framework (MOF) films is crucial for their future applications. A layer-by-layer approach is considered a suitable method to synthesize highly oriented films of numerous MOF topologies, but the initial stages of the film growth remain poorly understood. Here we use a combination of infrared (IR) reflection absorption spectroscopy and atomic force microscopy (AFM)-IR imaging to investigate the assembly and growth of a surface mounted MOF (SURMOF) film, specifically HKUST-1...
November 22, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/29164506/enzymatic-production-of-glutathione-coupling-with-an-atp-regeneration-system-based-on-polyphosphate-kinase
#7
Hao Cao, Chengcheng Li, Jing Zhao, Fang Wang, Tianwei Tan, Luo Liu
Glutathione (GSH) is an important reducing agent in the living cells. It is synthesized by a two-step reaction and requires two molecules of adenosine triphosphate (ATP) for one molecule GSH. The enzymatic cascade reaction in vitro is a promising approach to achieve a high titer and limit side reactions; although, a cost-effective phosphate donor for ATP regeneration is required. Triphosphate (PolyP(3)), tetraphosphate (PolyP(4)), and hexametaphosphate (PolyP(6)) were investigated in this study. Triphosphate inhibited the bifunctional GSH synthetase (GshF) from Streptococcus agalactiae, while no significant inhibition was observed by adding hexametaphosphate...
November 21, 2017: Applied Biochemistry and Biotechnology
https://www.readbyqxmd.com/read/29164444/a-randomized-controlled-trial-of-the-social-tools-and-rules-for-teens-start-program-an-immersive-socialization-intervention-for-adolescents-with-autism%C3%A2-spectrum%C3%A2-disorder
#8
Ty W Vernon, Amber R Miller, Jordan A Ko, Amy C Barrett, Elizabeth S McGarry
Adolescents with ASD face numerous personal and contextual barriers that impede the development of social motivation and core competencies, warranting the need for targeted intervention. A randomized controlled trial was conducted with 40 adolescents to evaluate the merits of a multi-component socialization intervention that places emphasis on experiential learning. This investigation evaluated the impact of the 20-week START program on the social functioning of adolescents with ASD. Significant Group × Time differences between START and waitlist control groups were found across multiple measures...
November 21, 2017: Journal of Autism and Developmental Disorders
https://www.readbyqxmd.com/read/29164303/percutaneous-nephrolithotomy-position-position-position
#9
REVIEW
Zhijian Zhao, Junhong Fan, Yang Liu, Jean de la Rosette, Guohua Zeng
Percutaneous nephrolithotomy (PCNL) is the regular surgery for treating large or complex renal stones. Since its first inception, many variations have come in the approach including the modifications of patient position. The prone position is traditionally used, and subsequently, variations in prone and supine technique have been proposed and assessed over time. In an attempt to provide comprehensive information about the strategy applications of patient's position, the present review describes the position-related general basis, and provides a literature review of the pros and cons of various positions from a surgical and anaesthetic point of view...
November 21, 2017: Urolithiasis
https://www.readbyqxmd.com/read/29164146/extracorporeal-shock-wave-rebuilt-subchondral-bone-in-vivo-and-activated-wnt5a-ca-2-signaling-in-vitro
#10
Lai Yu, Shuitao Liu, Zhe Zhao, Lin Xia, Haochong Zhang, Jing Lou, Jun Yang, Gengmei Xing, Gengyan Xing
Background: This study aimed to identify the optimal extracorporeal shock wave (ESW) intensity and to investigate its effect on subchondral bone rebuilt in vivo and Wnt5a/Ca(2+) signaling in vitro using an osteoarthritis (OA) rat model and bone marrow mesenchymal stem cells (BMMSCs), respectively. Methods: OA rats treated with (OA + ESW group) or without (OA group) ESW (n = 12/group) were compared with healthy controls (control group, n = 12). Gait patterns and subchondral trabecular bone changes were measured...
2017: BioMed Research International
https://www.readbyqxmd.com/read/29164021/efficacy-safety-and-timing-of-anticoagulant-thromboprophylaxis-for-the-prevention-of-venous-thromboembolism-in-patients-with-acute-spinal-cord-injury-a-systematic-review
#11
REVIEW
Paul M Arnold, James S Harrop, Geno Merli, Lindsay G Tetreault, Brian K Kwon, Steve Casha, Katherine Palmieri, Jefferson R Wilson, Michael G Fehlings, Haley K Holmer, Daniel C Norvell
Study Design: Systematic review. Objectives: The objective of this study was to answer 5 key questions: What is the comparative effectiveness and safety of (1a) anticoagulant thromboprophylaxis compared to no prophylaxis, placebo, or another anticoagulant strategy for preventing deep vein thrombosis (DVT) and pulmonary embolism (PE) after acute spinal cord injury (SCI)? (1b) Mechanical prophylaxis strategies alone or in combination with other strategies for preventing DVT and PE after acute SCI? (1c) Prophylactic inferior vena cava filter insertion alone or in combination with other strategies for preventing DVT and PE after acute SCI? (2) What is the optimal timing to initiate and/or discontinue anticoagulant, mechanical, and/or prophylactic inferior vena cava filter following acute SCI? (3) What is the cost-effectiveness of these treatment options? Methods: A systematic literature search was conducted to identify studies published through February 28, 2015...
September 2017: Global Spine Journal
https://www.readbyqxmd.com/read/29164019/quantitative-analysis-of-electro-anatomical-maps-application-to-an-experimental-model-of-left-bundle-branch-block-cardiac-resynchronization-therapy
#12
David Soto Iglesias, Nicolas Duchateau, Constantine Butakoff Kostantyn Butakov, David Andreu, Juan Fernandez-Armenta, Bart Bijnens, Antonio Berruezo, Marta Sitges, Oscar Camara
Electro-anatomical maps (EAMs) are commonly acquired in clinical routine for guiding ablation therapies. They provide voltage and activation time information on a 3-D anatomical mesh representation, making them useful for analyzing the electrical activation patterns in specific pathologies. However, the variability between the different acquisitions and anatomies hampers the comparison between different maps. This paper presents two contributions for the analysis of electrical patterns in EAM data from biventricular surfaces of cardiac chambers...
2017: IEEE Journal of Translational Engineering in Health and Medicine
https://www.readbyqxmd.com/read/29163575/quantitative-resistance-to-plant-pathogens-in-pyramiding-strategies-for-durable-crop-protection
#13
REVIEW
Marie-Laure Pilet-Nayel, Benoît Moury, Valérie Caffier, Josselin Montarry, Marie-Claire Kerlan, Sylvain Fournet, Charles-Eric Durel, Régine Delourme
Quantitative resistance has gained interest in plant breeding for pathogen control in low-input cropping systems. Although quantitative resistance frequently has only a partial effect and is difficult to select, it is considered more durable than major resistance (R) genes. With the exponential development of molecular markers over the past 20 years, resistance QTL have been more accurately detected and better integrated into breeding strategies for resistant varieties with increased potential for durability...
2017: Frontiers in Plant Science
https://www.readbyqxmd.com/read/29162950/intrauterine-insemination-fundamentals-revisited
#14
EDITORIAL
Gautam N Allahbadia
Intrauterine insemination (IUI) is an assisted conception technique that involves the deposition of a processed semen sample in the upper uterine cavity, overcoming natural barriers to sperm ascent in the female reproductive tract. It is a cost-effective, noninvasive first-line therapy for selected patients with functionally normal tubes, and infertility due to a cervical factor, anovulation, moderate male factor, unexplained factors, immunological factor, and ejaculatory disorders with clinical pregnancy rates per cycle ranging from 10 to 20%...
December 2017: Journal of Obstetrics and Gynaecology of India
https://www.readbyqxmd.com/read/29162229/design-of-experiments-confirms-optimization-of-lithium-administration-parameters-for-enhanced-fracture-healing
#15
Kathak Vachhani, Andrea Pagotto, Yufa Wang, Cari Whyne, Diane Nam
Fracture healing is a lengthy process which fails in 5-10% of cases. Lithium, a low-cost therapeutic used in psychiatric medicine, up-regulates the canonical Wingless pathway crucial for osteoblastic mineralization in fracture healing. A design-of-experiments (DOE) methodology was used to optimize lithium administration parameters (dose, onset time and treatment duration) to enhance healing in a rat femoral fracture model. In the previously completed first stage (screening), onset time was found to significantly impact healing, with later (day 7 vs...
October 28, 2017: Journal of Biomechanics
https://www.readbyqxmd.com/read/29162105/changing-oxidoreduction-potential-to-improve-water-soluble-yellow-pigment-production-with-monascus-ruber-cgmcc-10910
#16
Tao Huang, Hailing Tan, Fangju Lu, Gong Chen, Zhenqiang Wu
BACKGROUND: Monascus pigments are widely used in the food and pharmaceutical industries due to their safety to human health. Our previous study found that glucose concentration induced extracellular oxidoreduction potential (ORP) changes could influence extracellular water-soluble yellow pigment production by Monascus ruber CGMCC 10910 in submerged fermentation. In this study, H2O2 and dithiothreitol (DTT) were used to change the oxidoreduction potential for investigating the effects of oxidative or reductive substances on Monascus yellow pigment production by Monascus ruber CGMCC 10910...
November 21, 2017: Microbial Cell Factories
https://www.readbyqxmd.com/read/29162001/a-single-continuously-applied-control-policy-for-modeling-reaching-movements-with-and-without-perturbation
#17
Zhe Li, Pietro Mazzoni, Sen Song, Ning Qian
It has been debated whether kinematic features, such as the number of peaks or decomposed submovements in a velocity profile, indicate the number of discrete motor impulses or result from a continuous control process. The debate is particularly relevant for tasks involving target perturbation, which can alter movement kinematics. To simulate such tasks, finite-horizon models require two preset movement durations to compute two control policies before and after the perturbation. Another model employs infinite- and finite-horizon formulations to determine, respectively, movement durations and control policies, which are updated every time step...
November 21, 2017: Neural Computation
https://www.readbyqxmd.com/read/29161966/altered-downstream-target-gene-expression-of-the-placental-vitamin-d-receptor-in-human-idiopathic-fetal-growth-restriction
#18
Thy Ph Nguyen, Hannah Ej Yong, Tejasvy Chollangi, Shaun P Brennecke, Susan J Fisher, Euan M Wallace, Peter R Ebeling, Padma Murthi
Fetal growth restriction (FGR) affects up to 5% of pregnancies and is associated with significant perinatal complications. Maternal deficiency of vitamin D, a secosteroid hormone, is common in FGR-affected pregnancies. We recently demonstrated that decreased expression of the vitamin D receptor (VDR) in idiopathic FGR placentae could impair trophoblast growth. As strict regulation of cell-cycle genes in trophoblast cells is critical for optimal feto-placental growth, we hypothesised that pathologically decreased placental VDR contributes to aberrant regulation of cell-cycle genes...
November 22, 2017: Cell Cycle
https://www.readbyqxmd.com/read/29161825/the-interplay-between-models-and-public-health-policies-regional-control-for-a-class-of-spatially-structured-epidemics-think-globally-act-locally
#19
Vincenzo Capasso, Sebastian Aniţa
A review is presented here of the research carried out, by a group including the authors, on the mathematical analysis of epidemic systems. Particular attention is paid to recent analysis of optimal control problems related to spatially structured epidemics driven by environmental pollution. A relevant problem, related to the possible eradication of the epidemic, is the so called zero stabilization. In a series of papers, necessary conditions, and sufficient conditions of stabilizability have been obtained...
February 1, 2018: Mathematical Biosciences and Engineering: MBE
https://www.readbyqxmd.com/read/29161600/monitoring-wastewater-for-assessing-community-health-sewage-chemical-information-mining-scim
#20
Christian G Daughton
Timely assessment of the aggregate health of small-area human populations is essential for guiding the optimal investment of resources needed for preventing, avoiding, controlling, or mitigating human exposure risks, as well as for maintaining or promoting health. Seeking those interventions yielding the greatest benefit with respect to the allocation of resources is critical for making progress toward community sustainability, reducing health disparities, promoting social justice, and maintaining or improving collective health and well-being...
November 18, 2017: Science of the Total Environment
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