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https://www.readbyqxmd.com/read/28434103/structure-restraints-from-heteronuclear-pseudocontact-shifts-generated-by-lanthanide-tags-at-two-different-sites
#1
Benjamin J G Pearce, Shereen Jabar, Choy-Theng Loh, Monika Szabo, Bim Graham, Gottfried Otting
Pseudocontact shifts (PCS) encode long-range information on 3D structures of protein backbones and side-chains. The level of structural detail that can be obtained increases with the number of different sites tagged with a paramagnetic metal ion to generate PCSs. Here we show that PCSs from two different sites can suffice to determine the structure of polypeptide chains and their location and orientation relative to the magnetic susceptibility tensor χ, provided that PCSs are available for (1)H as well as heteronuclear spins...
April 22, 2017: Journal of Biomolecular NMR
https://www.readbyqxmd.com/read/28434036/acromion-morphology-and-bone-mineral-density-distribution-suggest-favorable-fixation-points-for-anatomic-acromioclavicular-reconstruction
#2
Andreas Voss, Felix Dyrna, Andrea Achtnich, Alex Hoberman, Elifho Obopilwe, Andreas B Imhoff, Augustus D Mazzocca, Knut Beitzel
PURPOSE: Recent techniques for acromioclavicular (AC) joint reconstruction focus on additional AC cerclage to coracoclavicular (CC)-reconstructions. Due to the specific slim bone morphology at the acromion, there are concerns regarding these additional bone tunnels, as they may predispose to fracture and break out. The purpose of this study was to investigate anatomic properties of the acromion which may help improve surgical techniques directed at injuries to the AC joint. It was hypothesized that via measurements of thickness and density points of increased strength and support could be identified on the acromion...
April 22, 2017: Knee Surgery, Sports Traumatology, Arthroscopy: Official Journal of the ESSKA
https://www.readbyqxmd.com/read/28433947/maximum-likelihood-estimation-of-cardiac-fiber-bundle-orientation-from-arbitrarily-spaced-diffusion-weighted-images
#3
Andreas Nagler, Cristóbal Bertoglio, Christian T Stoeck, Sebastian Kozerke, Wolfgang A Wall
We propose an estimation scheme for local fiber bundle direction in the left ventricle directly from gray values of arbitrarily spaced cardiac diffusion weighted images (DWI). The approach is based on a parametric and space-dependent mathematical representation of the myocardial fiber bundle orientation and hence the diffusion tensor (DT) for the ventricular geometry. By solving a nonlinear inverse problem derived from a maximum likelihood estimator, the degrees of freedom of the fiber and DT model can be estimated from the measured gray values of the DWIs...
April 4, 2017: Medical Image Analysis
https://www.readbyqxmd.com/read/28433895/evaluating-network-level-predictors-of-behavior-change-among-injection-networks-enrolled-in-the-hptn-037-randomized-controlled-trial
#4
Laramie R Smith, Steffanie A Strathdee, David Metzger, Carl Latkin
BACKGROUND: Little is known about ways network-level factors that may influence the adoption of combination prevention behaviors among injection networks, or how network-oriented interventions might moderate this behavior change process. METHODS: A total of 232 unique injection risk networks in Philadelphia, PA, were randomized to a peer educator network-oriented intervention or standard of care control arm. Network-level aggregates reflecting the injection networks' baseline substance use dynamics, social interactions, and the networks exposure to gender- and structural-related vulnerabilities were calculated and used to predict changes in the proportion of network members adopting safer injection practices at 6-month follow-up...
April 5, 2017: Drug and Alcohol Dependence
https://www.readbyqxmd.com/read/28433832/the-theoretical-study-of-excited-state-intramolecular-proton-transfer-of-2-5-bis-benzoxazol-2-yl-thiophene-3-4-diol
#5
Rui-Fang Lan, Yun-Fan Yang, Yan-Zhen Ma, Yong-Qing Li
The symmetrical structures 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol (BBTD) can take shape two intramolecular hydrogen bonds in chloroform. In order to research the molecular dynamic behavior of BBTD upon photo-induced process, we utilize density functional theory (DFT) and time-dependent density functional theory (TDDFT) to complete theoretical calculation. Through the comparison of bond length, bond angle, IR spectra, and frontier molecular orbitals between ground state (S0) and first excited state (S1), it clearly indicates that photoexcitation have slightly influence for intensity of hydrogen bond...
April 18, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28433736/on-the-role-of-the-second-order-derivative-term-in-the-calculation-of-convergent-beam-diffraction-patterns
#6
S C Hillier, E T Robertson, G D Reid, R D Haynes, M D Robertson
The simulation of (scanning) transmission electron microscopy images and diffraction patterns is most often performed using the forward-scattering approximation where the second-order derivative term in z is assumed to be small with respect to the first-order derivative term in the modified Schrödinger equation. This assumption is very good at high incident electron energies, but breaks down at low energies. In order to study the differences between first- and second-order methods, convergent beam electron diffraction patterns were simulated for silicon at the [111] zone-axis orientation at 20 keV and compared using electron intensity difference maps and integrated intensity profiles...
April 12, 2017: Ultramicroscopy
https://www.readbyqxmd.com/read/28433519/patients-use-and-evaluation-of-an-online-system-to-annotate-radiology-reports-with-lay-language-definitions
#7
Tessa S Cook, Seong Cheol Oh, Charles E Kahn
RATIONALE AND OBJECTIVES: The increasing availability of personal health portals has made it easier for patients to obtain their imaging results online. However, the radiology report typically is designed to communicate findings and recommendations to the referring clinician, and may contain many terms unfamiliar to lay readers. We sought to evaluate a web-based interface that presented reports of knee MRI (magnetic resonance imaging) examinations with annotations that included patient-oriented definitions, anatomic illustrations, and hyperlinks to additional information...
April 19, 2017: Academic Radiology
https://www.readbyqxmd.com/read/28433440/spatial-compounding-technique-to-obtain-rotation-elastogram-a-feasibility-study
#8
AliArshad Kothawala, Sowmiya Chandramoorthi, N Ravi Kiran Reddy, Arun Kumar Thittai
The perception of stiffness and slipperiness of a breast mass on palpation is used by physicians to assess the level of suspicion of a lesion as being malignant or benign. However, most current ultrasound elastography imaging methods provide only stiffness-related information. There is no existing approach that provides information about the local rigid body rotation undergone by only a loosely bonded, asymmetrically oriented lesion subjected to a small quasi-static compression. The inherent poor lateral resolution in ultrasound imaging poses a limitation in estimating the local rigid body rotation...
April 19, 2017: Ultrasound in Medicine & Biology
https://www.readbyqxmd.com/read/28433407/patient-provider-communication-in-nephrology-care-for-adolescents-and-young-adults
#9
S S Coburn, M N Eakin, D Roter, C Pruette, T Brady, S Mendley, S Tuchman, B Fivush, K A Riekert
OBJECTIVE: To compare the relative quantity of talk between providers, caregivers, and adolescents and young adults (AYAs) with chronic kidney disease (CKD) and how communication differs by age. METHODS: During nephrology clinic visits, conversations between AYAs with CKD (N=99, ages 11-20, median=15), their caregivers, and providers (N=19) were audiotaped and coded using the Roter Interaction Analysis System. Linear mixed models tested AYA age differences in talk frequency by AYAs, caregivers, and providers...
March 24, 2017: Patient Education and Counseling
https://www.readbyqxmd.com/read/28433250/public-private-implementation-of-integrated-emergency-response-services-case-study-of-gvk-emergency-management-and-research-institute-in-karnataka-india
#10
Veena M Sriram, Gopalkrishna Gururaj, Adnan A Hyder
BACKGROUND: Emergency medical services are important to the functioning of health systems, but these services tend to be neglected in low- and middle-income countries, such as India. In recent years, several models of pre-hospital emergency medical services have emerged in India. Research on these models holds important lessons for existing and future emergency medical service programs in low- and middle-income countries. Our objective was to provide a comprehensive description of the organizational structure and service delivery model of a public-private partnership in the southern Indian state of Karnataka, GVK Emergency Management and Research Institute, with a particular focus on its operations in Bengaluru...
April 19, 2017: Surgery
https://www.readbyqxmd.com/read/28433242/freeform-extrusion-fabrication-of-titanium-fiber-reinforced-13-93-bioactive-glass-scaffolds
#11
Albin Thomas, Krishna C R Kolan, Ming C Leu, Gregory E Hilmas
Although implants made with bioactive glass have shown promising results for bone repair, their application in repairing load-bearing long bone is limited due to their poor mechanical properties in comparison to human bone. This work investigates the freeform extrusion fabrication of bioactive silicate 13-93 glass scaffolds reinforced with titanium (Ti) fibers. A composite paste prepared with 13-93 glass and Ti fibers (~16µm in diameter and lengths varying from ~200µm to ~2 mm) was extruded through a nozzle to fabricate scaffolds (0-90° filament orientation pattern) on a heated plate...
June 2017: Journal of the Mechanical Behavior of Biomedical Materials
https://www.readbyqxmd.com/read/28433193/regulation-of-the-catalytic-behavior-of-pullulanases-chelated-onto-nickel-ii-modified-magnetic-nanoparticles
#12
Jianfeng Wang, Zhongmei Liu, Zhemin Zhou
Chelating of pullulanases onto nickel (II)-modified magnetic nanoparticles results in one-step purification and immobilization of pullulanase, and facilitates the commercial application of pullulanase in industrial scale. To improve the catalytic behavior, especially the operational stability, of the nanocatalyst in consecutive batch reactions, we prepared various iminodiacetic acid-modified magnetic nanoparticles differed in surface polarity and spacer length, on which the His6-tagged pullulanases were chelated via nickel ions, and then studied the correlation between the MNPs surface property and the corresponding catalyst behavior...
June 2017: Enzyme and Microbial Technology
https://www.readbyqxmd.com/read/28433029/early-stages-of-clathrin-aggregation-at-a-membrane-in-coarse-grained-simulations
#13
M Giani, W K den Otter, W J Briels
The self-assembly process of clathrin coated pits during endocytosis has been simulated by combining and extending coarse grained models of the clathrin triskelion, the adaptor protein AP2, and a flexible network membrane. The AP2's core, upon binding to membrane and cargo, releases a motif that can bind clathrin. In conditions where the core-membrane-cargo binding is weak, the binding of this motif to clathrin can result in a stable complex. We characterize the conditions and mechanisms resulting in the formation of clathrin lattices that curve the membrane, i...
April 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28433018/atomistic-insight-into-the-non-classical-nucleation-mechanism-during-solidification-in-ni
#14
Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Nucleation is a key step during crystallization, but a complete understanding of the fundamental atomistic processes remains elusive. We investigate the mechanism of nucleation during solidification in nickel for various undercoolings using transition path sampling simulations. The temperature dependence of the free energy barriers and rate constants that we obtain is consistent with the predictions of classical nucleation theory and experiments. However, our analysis of the transition path ensemble reveals a mechanism that deviates from the classical picture of nucleation: the growing solid clusters have predominantly non-spherical shapes and consist of face-centered-cubic and random hexagonal-close-packed coordinated atoms surrounded by a cloud of prestructured liquid...
April 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28433015/probing-the-effects-of-surface-hydrophobicity-and-tether-orientation-on-antibody-antigen-binding
#15
Derek B Bush, Thomas A Knotts
Antibody microarrays have the potential to revolutionize molecular detection for many applications, but their current use is limited by poor reliability, and efforts to change this have not yielded fruitful results. One difficulty which limits the rational engineering of next-generation devices is that little is known, at the molecular level, about the antibody-antigen binding process near solid surfaces. Atomic-level structural information is scant because typical experimental techniques (X-ray crystallography and NMR) cannot be used to image proteins bound to surfaces...
April 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28433011/ramped-amplitude-novel
#16
T V Can, R T Weber, J J Walish, T M Swager, R G Griffin
We present a pulsed dynamic nuclear polarization (DNP) study using a ramped-amplitude nuclear orientation via electron spin locking (RA-NOVEL) sequence that utilizes a fast arbitrary waveform generator (AWG) to modulate the microwave pulses together with samples doped with narrow-line radicals such as 1,3-bisdiphenylene-2-phenylallyl (BDPA), sulfonated-BDPA (SA-BDPA), and trityl-OX063. Similar to ramped-amplitude cross polarization in solid-state nuclear magnetic resonance, RA-NOVEL improves the DNP efficiency by a factor of up to 1...
April 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28432813/targeting-on-poly-adp-ribose-polymerase-activity-with-dna-damaging-hybrid-lactam-steroid-alkylators-in-wild-type-and-brca1-mutated-ovarian-cancer-cells
#17
Dimitrios T Trafalis, Aikaterini Polonifi, Panayiotis Dalezis, Nikolaos Nikoleousakos, Sotirios Katsamakas, Vassiliki Sarli
Conjugated lactam-steroid alkylators (LSA), have been shown to exhibit superior activity at controlling cancer models and overlap drug resistance to conventional chemotherapy. Hybrid LSAs combine two active compounds in a single molecule and incorporate modified steroids bearing lactam moiety in one or more steroid rings functioning as vectors for cytotoxic agents. We first describe a novel class of LSAs that generate excellent anticancer activity against UWB1.289 and UWB1.289+BRCA1 human ovarian cancer cell lines...
April 22, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28432788/structure-of-fam20a-reveals-a-pseudokinase-featuring-unique-disulfide-pattern-and-inverted-atp-binding
#18
Jixin Cui, Qinyu Zhu, Hui Zhang, Michael A Cianfrocco, Andres E Leschziner, Jack E Dixon, Junyu Xiao
Mutations in FAM20A cause tooth enamel defects known as Amelogenesis Imperfecta (AI) and renal calcification. We previously showed that Fam20A is a secretory pathway pseudokinase and allosterically activates the physiological casein kinase Fam20C to phosphorylate secreted proteins important for biomineralization (Cui et al., 2015). Here we report the nucleotide-free and ATP-bound structures of Fam20A. Fam20A exhibits a distinct disulfide bond pattern mediated by a unique insertion region. Loss of this insertion due to abnormal mRNA splicing interferes with the structure and function of Fam20A, resulting in AI...
April 22, 2017: ELife
https://www.readbyqxmd.com/read/28432784/contributions-of-imprecision-in-pet-mri-rigid-registration-to-imprecision-in-amyloid-pet-suvr-measurements
#19
Christopher G Schwarz, David T Jones, Jeffrey L Gunter, Val J Lowe, Prashanthi Vemuri, Matthew L Senjem, Ronald C Petersen, David S Knopman, Clifford R Jack
Quantitative measurement of β-amyloid from amyloid PET scans typically relies on localizing target and reference regions by image registration to MRI. In this work, we present a series of simulations where 50 small random perturbations of starting location and orientation were applied to each subject's PET scan, and rigid registration using spm_coreg was performed between each perturbed PET scan and its corresponding MRI. We then measured variation in the output PET-MRI registrations and how this variation affected the resulting SUVR measurements...
April 22, 2017: Human Brain Mapping
https://www.readbyqxmd.com/read/28432499/depressive-symptoms-and-tobacco-use-does-religious-orientation-play-a-protective-role
#20
Stacy C Parenteau
Many studies have established an association between depression and smoking. The main objective of this study was to determine whether religious orientation moderates the relationship between depressive symptoms and tobacco use. This study utilized a cross-sectional data collection strategy to examine the relationship among depressive symptoms, religious orientation, and tobacco use among undergraduate students (N = 349) at a midsize southeastern university. Participants completed a demographic questionnaire, the Center for Epidemiologic Studies Depression Scale, the Extrinsic/Intrinsic Religious Orientation Scale-Revised and the Drinking and Drug Habits Questionnaire...
April 21, 2017: Journal of Religion and Health
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