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https://www.readbyqxmd.com/read/28644624/extensive-assessment-of-various-computational-methods-for-aspartate-s-pka-shift
#1
Zhaoxi Sun, Xiaohui Wang, Jianing Song
A series of computational methods for pKa shift prediction are extensively tested on a set of benchmark protein systems, aiming at identifying pitfalls and evaluating their performance on high variants. Including 19 ASP residues in 10 protein systems, the benchmark set consists of both residues with highly shifted pKa values as well as those varying little from the reference value, with an experimental RMS free energy differences of 2.49 kcal/mol with respect to blocked amino acid, namely the RMS pKa shift being 1...
June 23, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28643835/interaction-of-molecular-nitrogen-with-free-electron-laser-radiation
#2
H I B Banks, D A Little, J Tennyson, A Emmanouilidou
We compute molecular continuum orbitals in the single center expansion scheme. We then employ these orbitals to obtain molecular Auger rates and single-photon ionization cross sections to study the interaction of N2 with Free-Electron-Laser (FEL) pulses. The nuclei are kept fixed. We formulate rate equations for the energetically allowed molecular and atomic transitions and we account for dissociation through additional terms in the rate equations. Solving these equations for different parameters of the FEL pulse, allows us to identify the most efficient parameters of the FEL pulse for obtaining the highest contribution of double core hole states (DCH) in the final atomic ion fragments...
June 23, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28642936/young-genes-are-highly-disordered-as-predicted-by-the-preadaptation-hypothesis-of-de-novo-gene-birth
#3
Benjamin A Wilson, Scott G Foy, Rafik Neme, Joanna Masel
The phenomenon of de novo gene birth from junk DNA is surprising, because random polypeptides are expected to be toxic. There are two conflicting views about how de novo gene birth is nevertheless possible: the continuum hypothesis invokes a gradual gene birth process, while the preadaptation hypothesis predicts that young genes will show extreme levels of gene-like traits. We show that intrinsic structural disorder conforms to the predictions of the preadaptation hypothesis and falsifies the continuum hypothesis, with all genes having higher levels than translated junk DNA, but young genes having the highest level of all...
June 2017: Nature ecology & evolution
https://www.readbyqxmd.com/read/28642432/breaking-lorentz-reciprocity-to-overcome-the-time-bandwidth-limit-in-physics-and-engineering
#4
K L Tsakmakidis, L Shen, S A Schulz, X Zheng, J Upham, X Deng, H Altug, A F Vakakis, R W Boyd
A century-old tenet in physics and engineering asserts that any type of system, having bandwidth Δω, can interact with a wave over only a constrained time period Δt inversely proportional to the bandwidth (Δt·Δω ~ 2π). This law severely limits the generic capabilities of all types of resonant and wave-guiding systems in photonics, cavity quantum electrodynamics and optomechanics, acoustics, continuum mechanics, and atomic and optical physics but is thought to be completely fundamental, arising from basic Fourier reciprocity...
June 23, 2017: Science
https://www.readbyqxmd.com/read/28641812/continuum-based-models-and-concepts-for-the-transport-of-nanoparticles-in-saturated-porous-media-a-state-of-the-science-review
#5
REVIEW
Peyman Babakhani, Jonathan Bridge, Ruey-An Doong, Tanapon Phenrat
Environmental applications of nanoparticles (NP) increasingly result in widespread NP distribution within porous media where they are subject to various concurrent transport mechanisms including irreversible deposition, attachment/detachment (equilibrium or kinetic), agglomeration, physical straining, site-blocking, ripening, and size exclusion. Fundamental research in NP transport is typically conducted at small scale, and theoretical mechanistic modeling of particle transport in porous media faces challenges when considering the simultaneous effects of transport mechanisms...
June 7, 2017: Advances in Colloid and Interface Science
https://www.readbyqxmd.com/read/28641732/rehabilitation-of-symptomatic-atraumatic-degenerative-rotator-cuff-tears-a-clinical-commentary-on-assessment-and-management
#6
Sarah Bleichert, Genevieve Renaud, Joy MacDermid, Lyn Watson, Ken Faber, Ross Lenssen, Marie Saulnier, Paul Phillips, Tyler Evans, Jackie Sadi
STUDY DESIGN: Clinical Commentary. INTRODUCTION: Atraumatic rotator cuff (RC) disease, is one of the most common cause of shoulder pain, which encompasses a continuum from tendinopathy to full thickness cuff tears. Extrinsic, intrinsic and environmental factors have been implicated in the pathophysiology of this disorder, affecting the clinical presentation of symptoms including pain and irritability. Successful rehabilitation of symptomatic atraumatic degenerative rotator cuff (SADRC) tears must address the underlying mechanisms causing dysfunction and correct modifiable factors...
April 2017: Journal of Hand Therapy: Official Journal of the American Society of Hand Therapists
https://www.readbyqxmd.com/read/28641533/role-and-therapeutic-potential-of-astrocytes-in-amyotrophic-lateral-sclerosis
#7
Mariana Pehar, Benjamin A Harlan, Kelby M Killoy, Marcelo R Vargas
Amyotrophic lateral sclerosis (ALS) is characterized by the progressive degeneration of motor neurons in the spinal cord, brain stem, and motor cortex. The molecular mechanism underlying the progressive degeneration of motor neuron remains uncertain but involves a non-cell autonomous process. In acute injury or degenerative diseases astrocytes adopt a reactive phenotype known as astrogliosis. Astrogliosis is a complex remodeling of astrocyte biology and most likely represents a continuum of potential phenotypes that affect neuronal function and survival in an injury-specific manner...
June 21, 2017: Current Pharmaceutical Design
https://www.readbyqxmd.com/read/28641436/doping-as-a-means-to-probe-the-potential-dependence-of-dopamine-adsorption-on-carbon-based-surfaces-a-first-principles-study
#8
Anja Aarva, Tomi Laurila, Miguel A Caro
In this work, we study the adsorption characteristics of dopamine (DA), ascorbic acid (AA), and dopaminequinone (DAox) on carbonaceous electrodes. Our goal is to obtain a better understanding of the adsorption behavior of these analytes in order to promote the development of new carbon-based electrode materials for sensitive and selective detection of dopamine in vivo. Here we employ density functional theory-based simulations to reach a level of detail that cannot be achieved experimentally. To get a broader understanding of carbonaceous surfaces with different morphological characteristics, we compare three materials: graphene, diamond, and amorphous carbon (a-C)...
June 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28641419/thermodynamic-formulation-of-the-barrier-for-heterogeneous-pinned-nucleation-implication-to-the-crossover-scenarios-associated-with-barrierless-and-homogeneous-nucleation
#9
Sanat K Singha, Prasanta K Das, Biswajit Maiti
The effect of contact line pinning on nucleation is reported using continuum thermodynamics. Based on the principle of the free-energy maximization, closed-form expressions in the dimensionless form for the free-energy of the three-phase metastable system and the thermodynamic barrier are formulated with respect to the system geometry and the substrate wettability. The condition of maximality limits the dynamic contact angle within the cluster-phase-phobic regime. The dimensionless nucleation barrier or the potency factor can be divided into two components related to the system geometry and the pinning effect...
June 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28641336/suppression-of-forkhead-box-protein-o1-foxo1-transcription-factor-may-promote-adrenocortical-tumorigenesis
#10
Adam Stenman, Timothy Murtha, Reju Korah, Tobias Carling
Despite recent comprehensive genetic analyses, molecular evidence for a pathophysiological continuum linking benign adrenocortical adenoma (ACA) and highly aggressive adrenocortical carcinoma (ACC) is still elusive. Using human tumor samples and the established ACC cell line SW-13, this study investigated potential regulatory roles for FOXO transcription factors, in modulating adrenocortical tumorigenesis. Adrenocortical tumor specimens (20 ACAs, 10 ACCs, and 9 normal adrenal tissue samples) obtained from 30 patients were analyzed for ubiquitously expressed FOXO transcription factors, FOXO1 and FOXO3 using qRT-PCR and immunohistochemistry...
June 22, 2017: Hormone and Metabolic Research, Hormon- und Stoffwechselforschung, Hormones et Métabolisme
https://www.readbyqxmd.com/read/28640581/molecular-insight-of-water-desalination-across-multilayer-graphene-oxide-membranes
#11
Bo Chen, Haifeng Jiang, Xiang Liu, Xuejiao Hu
Transport of ionic solutions through graphene oxide (GO) membranes is a complicated issue because the complex and tortuous structure inside make it very hard to clarify. Using molecular dynamics (MD) simulations, we investigated the mechanism of water transport and ions movement across the multilayer graphene oxide. The significant flow rate is considerably influenced by the structural parameters of GO membranes. Due to the size effect on shrunken real flow area, there is disagreement between classical continuum model and nano-scaled flow...
June 22, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28640315/formation-and-field-driven-dynamics-of-nematic-spheroids
#12
Fred Fu, Nasser Mohieddin Abukhdeir
Unlike the canonical application of liquid crystals (LCs), LC displays, emerging technologies based on LC materials are increasingly leveraging the presence of nanoscale defects. The inherent nanoscale characteristics of LC defects present both significant opportunities as well as barriers for the application of this fascinating class of materials. Simulation-based approaches to the study of the effects of confinement and interface anchoring conditions on LC domains has resulted in significant progress over the past decade, where simulations are now able to access experimentally-relevant length scales while simultaneously capturing nanoscale defect structures...
June 22, 2017: Soft Matter
https://www.readbyqxmd.com/read/28639549/integrated-comprehensive-care-a-case-study-in-nursing-leadership-and-system-transformation
#13
Laura Wheatley, Winnie Doyle, Cheryl Evans, Carolyn Gosse, Kevin Smith
Calls for transformational change of our healthcare system are increasingly clear, persuasive and insistent. They resonate at all levels, with those who fund, deliver, provide and receive care, and they are rooted in a deep understanding that the system, as currently rigidly structured, most often lacks the necessary flexibility to comprehensively meet the needs of patients across the continuum of care. The St. Joseph's Health System (SJHS) Integrated Comprehensive Care (ICC) Program, which bundles care and funding across the hospital to home continuum, has reduced fragmentation of care, and it has delivered improved outcomes for patients, providers and the system...
2017: Nursing Leadership
https://www.readbyqxmd.com/read/28639548/a-leadership-perspective-on-a-shared-vision-for-healthcare
#14
Tracy Kitch
Our country's recent negotiations for a new Health Accord have shone light on the importance of more accessible and better home care. The direction being taken on health funding investments has sent a strong message about healthcare system redesign. It is time to design a healthcare system that moves us away from a hospital-focused model to one that is more effective, integrated and sustainable and one that places a greater emphasis on primary care, community care and home care. The authors of the lead paper (Sharkey and Lefebre 2017) provide their vision for people-powered care and explore the opportunity for nursing leaders to draw upon the unique expertise and insights of home care nursing as a strategic lever to bring about real health system transformation across all settings...
2017: Nursing Leadership
https://www.readbyqxmd.com/read/28639465/an-innovative-approach-to-addressing-the-hiv-care-continuum-implementation-of-a-clinical-pharmacy-resident-in-a-veterans-affairs-hiv-specialty-clinic
#15
Autumn Bagwell, M Shawn McFarland, Todd Hulgan
PURPOSE: Engagement of patients in the HIV care continuum and adherence to antiretroviral therapy (ART) continue to limit successful viral suppression. Innovative practices to improve this continuum and ameliorate potential physician shortages are needed. The objective of this evaluation was to determine the clinical benefits of incorporating pharmacy resident involvement on a multidisciplinary team in caring for patients with HIV. METHODS: A single-center pre-post cohort pilot evaluation was conducted at the Tennessee Valley Healthcare Systems VA Medical Center...
January 1, 2017: Journal of Pharmacy Practice
https://www.readbyqxmd.com/read/28638966/measuring-everyday-functional-competence-using-the-rasch-assessment-of-everyday-activity-limitations-real-item-bank
#16
Martijn A H Oude Voshaar, Peter M Ten Klooster, Harald E Vonkeman, Mart A F J van de Laar
OBJECTIVE: Traditional patient-reported physical function instruments often poorly differentiate patients with mild-to-moderate disability. We describe the development and psychometric evaluation of a generic item bank for measuring everyday activity limitations in outpatient populations. STUDY DESIGN AND SETTING: Seventy-two items generated from patient interviews and mapped to the International Classification of Functioning, Disability and Health (ICF) domestic life chapter were administered to 1128 adults representative of the Dutch population...
June 21, 2017: Quality of Life Research
https://www.readbyqxmd.com/read/28638527/taking-sgim-s-teaching-educators-across-the-continuum-of-health-care-on-the-road-a-local-interprofessional-faculty-development-innovation
#17
William G Weppner, Amber K Fisher, Melissa Hagman, Lisa Inouye, India King, C Scott Smith, Andrew P Wilper, Christopher L Knight
No abstract text is available yet for this article.
June 2017: Journal of Graduate Medical Education
https://www.readbyqxmd.com/read/28637919/the-morphological-heterogeneity-of-cricket-flow-sensing-hairs-conveys-the-complex-flow-signature-of-predator-attacks
#18
Thomas Steinmann, Jérôme Casas
Arthropod flow-sensing hair length ranges over more than an order of magnitude, from 0.1 to 5 mm. Previous studies repeatedly identified the longest hairs as the most sensitive, but recent studies identified the shortest hairs as the most responsive. We resolved this apparent conflict by proposing a new model, taking into account both the initial and long-term aspects of the flow pattern produced by a lunging predator. After the estimation of the mechanical parameters of hairs, we measured the flow produced by predator mimics and compared the predicted and observed values of hair displacements in this flow...
June 2017: Journal of the Royal Society, Interface
https://www.readbyqxmd.com/read/28637773/follow-up-of-a-randomized-trial-on-postdischarge-nutrition-in-preterm-born-children-at-age-8-y
#19
Charlotte A Ruys, Monique van de Lagemaat, Martijn Jj Finken, Harrie N Lafeber
Background: Early nutritional interventions may modulate health risks in preterm-born infants. Previously, we showed that preterm-born infants fed an isocaloric protein- and mineral-enriched postdischarge formula (PDF) from term age to 6-mo corrected age (CA) gained more lean mass than did those fed term formula (TF). Long-term follow-up of randomized nutritional trials is important to test the hypothesis that short-term positive effects on health are sustainable.Objective: The aim of this follow-up study was to compare body size, body composition, and metabolic health at age 8 y in preterm-born children who were randomly assigned to receive either PDF or TF from term age until 6-mo CA...
June 21, 2017: American Journal of Clinical Nutrition
https://www.readbyqxmd.com/read/28636976/improving-soil-nutrient-availability-increases-carbon-rhizodeposition-under-maize-and-soybean-in-mollisols
#20
Yunfa Qiao, Shujie Miao, Xiaozeng Han, Shuping Yue, Caixian Tang
Rhizodeposited carbon (C) is an important source of soil organic C, and plays an important role in the C cycle in the soil-plant-atmosphere continuum. However, interactive effects of plant species and soil nutrient availability on C rhizodeposition remain unclear. This experiment examined the effect of soil nutrient availability on C rhizodeposition of C4 maize and C3 soybean with contrasting photosynthetic capacity. The soils (Mollisols) were collected from three treatments of no fertilizer (Control), inorganic fertilizer only (NPK), and NPK plus organic manure (NPKM) in a 24-year fertilization field trial...
June 18, 2017: Science of the Total Environment
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