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Mustafa Resorlu, Davut Doner, Ozan Karatag, Canan Akgun Toprak
Background: This study investigated the presence of bursitis in the medial compartment of the knee (pes anserine, semimembranosus-tibial collateral ligament, and medial collateral ligament bursa) in osteoarthritis, chondromalacia patella and medial meniscal tears. Patients and methods: Radiological findings of 100 patients undergoing magnetic resonance imaging with a preliminary diagnosis of knee pain were retrospectively evaluated by two radiologists. The first radiologist assessed all patients in terms of osteoarthritis, chondromalacia patella and medial meniscal tear...
December 2017: Radiology and Oncology
Paul J Dagdigian
The potential energy surface (PES) describing the interaction of the ethynyl (C2H) radical in its ground X̃2Σ+ electronic state with molecular hydrogen has been computed through restricted coupled cluster calculations including single, double, and (perturbative) triple excitations [RCCSD(T)], with the assumption of fixed molecular geometries. The computed points were fit to an analytical form suitable for time-independent quantum scattering calculations of rotationally inelastic cross sections and rate constants...
January 14, 2018: Journal of Chemical Physics
Takeshi Yoshida, Marcelo B P Amato, Domenico Luca Grieco, Lu Chen, Cristhiano A S Lima, Rollin Roldan, Caio C A Morais, Susimeire Gomes, Eduardo L V Costa, Paulo F G Cardoso, Emmanuel Charbonney, Jean-Christophe M Richard, Laurent Brochard, Brian P Kavanagh
RATIONALE: Esophageal manometry is the clinically available method to estimate pleural pressure, thus enabling calculation of the transpulmonary pressure (PL). However, many concerns make uncertain in which lung region esophageal manometry reflects local PL. OBJECTIVES: To determine the accuracy of esophageal pressure (Pes) and in which regions esophageal manometry reflects Ppl and PL; to assess whether lung stress in non-dependent regions can be estimated at end-inspiration from PL...
January 11, 2018: American Journal of Respiratory and Critical Care Medicine
Ange Stoianov, Christophe Gourlaouen, Sergi Vela, Chantal Daniel
The excited states properties of a series of bi-nuclear NHetPHOS-Cu(I) complexes have been investigated by means of density functional theory (DFT) and time-dependent-DFT (TD-DFT). It is shown that experimental trends observed in powder, generally explored via S1 and T1 excited state energetics and S1 ⇔ T1 intersystem crossing (ISC) efficiency, are hardly analyzed on the basis of excited states properties calculated in solution. Indeed, several local minima corresponding to various structural deformations are put in evidence on the lowest excited state potential energy surfaces (PES) when solvent correction is applied leading to a four-state thermally activated delayed fluorescence (TADF) mechanism...
January 11, 2018: Journal of Physical Chemistry. A
Seung Yeol Lee, Chin Youb Chung, Moon Seok Park, Ki Hyuk Sung, Sonya Ahmed, Seungbum Koo, Dong-Wan Kang, Kyoung Min Lee
BACKGROUND: This study aimed to investigate the radiographic measurements associated with the progression of hallux valgus during at least 2 years of follow-up. METHODS: Seventy adult patients with hallux valgus who were followed for at least 2 years and underwent weightbearing foot radiography were included. Radiographic measurements included the hallux valgus angle (HVA), hallux interphalangeal angle, intermetatarsal angle (IMA), metatarsus adductus angle, distal metatarsal articular angle (DMAA), tibial sesamoid position, anteroposterior (AP) talo-first metatarsal angle, and lateral talo-first metatarsal angle...
January 1, 2018: Foot & Ankle International
Jinfeng Zhao, Hao Dong, Yujun Zheng
As the most important component of deep red pigments, alkannin is investigated theoretically in detail based on time-dependent density functional theory (TDDFT) method. Exploring the dual intramolecular hydrogen bonds (O$1$-H$2$$\cdot\cdot\cdot$O$3$ and O$4$-H$5$$\cdot\cdot\cdot$O$6$) of alkannin, we confirm the O$1$-H$2$$\cdot\cdot\cdot$O$3$ plays a more important role in the excited state than O$4$-H$5$$\cdot\cdot\cdot$O$6$ one. Infrared (IR) vibrational analyses and subsequent charge redistribution also support this viewpoint...
January 10, 2018: Journal of Physical Chemistry. A
H M Moura, N L Gibbons, S A Miller, H O Pastore
Multiple synthetic strategies were performed in order to tether a zirconium-based catalyst to the 2D and 3D molecular sieves for olefin polymerizations. The anchoring of fluorene silane to the mesoporous MCM-41 was performed in order to obtain a stable catalyst for olefin polymerization (1@MCM-41). Using spectroscopic methods, this system was shown to have the metal center locked on a face down conformation with the surface. Also, immobilized zirconium complexes have been prepared on three different types of aminopropyl-modified supports (2@magadiite, 2@MCM-41 and 3@MCM-48)...
January 10, 2018: Dalton Transactions: An International Journal of Inorganic Chemistry
Laurie Favre, Annick Ortalo-Magné, Carole Pichereaux, Audrey Gargaros, Odile Burlet-Schiltz, Valérie Cotelle, Gérald Culioli
A number of bacteria adopt various lifestyles such as planktonic free-living or sessile biofilm stages. This enables their survival and development in a wide range of contrasting environments. With the aim of highlighting specific metabolic shifts between these phenotypes and to improve the overall understanding of marine bacterial adhesion, a dual metabolomics/proteomics approach was applied to planktonic and biofilm cultures of the marine bacterium Pseudoalteromonas lipolytica TC8. The liquid chromatography mass spectrometry (LC-MS) based metabolomics study indicated that membrane lipid composition was highly affected by the culture mode: phosphatidylethanolamine (PEs) derivatives were over-produced in sessile cultures while ornithine lipids (OLs) were more specifically synthesized in planktonic samples...
January 10, 2018: Biofouling
Akshay Modi, Surendra Kumar Verma, Jayesh Bellare
HYPOTHESIS: Graphene oxide (GO)-doping in polyethersulfone hollow fiber membranes (PES HFMs) improves the biocompatibility and separation performance for bioartificial kidney (BAK) application. EXPERIMENTS: GO was doped in PES HFMs. The physicochemical characterization of the developed HFMs was carried out. The biocompatibility tests including hemocompatibility and cytotoxicity tests, and separation experiments including uremic toxins clearance were performed. FINDINGS: GO-doping resulted in low hemolysis (0...
December 27, 2017: Journal of Colloid and Interface Science
Ming Guan, Zhen Zhang, Shilei Li, Jian'an Liu, Lu Liu, Hui Yang, Yangyang Zhang, Tie Wang, Zhenwen Zhao
Owing to the diversity of lipids, profiling and imaging multiple classes of lipids in one analysis by matrix-assisted laser desorption ionization mass spectrometry imaging (MALDI MSI) is a great challenge. In this work, polyvinylpyrrolidone (PVP) capped silver nanoparticles (AgNPs) was used as the matrix for MALDI MSI for the first time to simultaneously analyze 10 classes of lipids from the brain. This analysis included fatty acids and their derivatives, sterols, CPAs, LPA and PAs, LPE and PEs, LPC and PCs, PS, Cers, SMs, and MAGs and DAGs, and other small metabolites...
March 1, 2018: Talanta
Cristina Razquin, Liming Liang, Estefanía Toledo, Clary B Clish, Miguel Ruiz-Canela, Yan Zheng, Dong D Wang, Dolores Corella, Olga Castaner, Emilio Ros, Fernando Aros, Enrique Gomez-Gracia, Miquel Fiol, José Manuel Santos-Lozano, Marta Guasch-Ferre, Lluis Serra-Majem, Aleix Sala-Vila, Pilar Buil-Cosiales, Monica Bullo, Montserrat Fito, Olga Portoles, Ramon Estruch, Jordi Salas-Salvado, Frank B Hu, Miguel A Martinez-Gonzalez
BACKGROUND: The study of the plasma lipidome may help to better characterize molecular mechanisms underlying cardiovascular disease. The identification of new lipid biomarkers could provide future targets for prevention and innovative therapeutic approaches. In the frame of the PREDIMED trial, our aim was to examine the associations of baseline lipidome patterns or their changes with the risk of clinical CVD events. METHODS: We included 983 participants in our case-cohort study...
February 15, 2018: International Journal of Cardiology
Lisbeth Tranebjærg, Nicola Strenzke, Sture Lindholm, Nanna D Rendtorff, Hanne Poulsen, Himanshu Khandelia, Wojciech Kopec, Troels J Brünnich Lyngbye, Christian Hamel, Cecile Delettre, Beatrice Bocquet, Michael Bille, Hanne H Owen, Toke Bek, Hanne Jensen, Karen Østergaard, Claes Möller, Linda Luxon, Lucinda Carr, Louise Wilson, Kaukab Rajput, Tony Sirimanna, Katherine Harrop-Griffiths, Shamima Rahman, Barbara Vona, Julia Doll, Thomas Haaf, Oliver Bartsch, Hendrik Rosewich, Tobias Moser, Maria Bitner-Glindzicz
Cerebellar ataxia, areflexia, pes cavus, optic atrophy and sensorineural hearing impairment (CAPOS) is a rare clinically distinct syndrome caused by a single dominant missense mutation, c.2452G>A, p.Glu818Lys, in ATP1A3, encoding the neuron-specific alpha subunit of the Na+/K+-ATPase α3. Allelic mutations cause the neurological diseases rapid dystonia Parkinsonism and alternating hemiplegia of childhood, disorders which do not encompass hearing or visual impairment. We present detailed clinical phenotypic information in 18 genetically confirmed patients from 11 families (10 previously unreported) from Denmark, Sweden, UK and Germany indicating a specific type of hearing impairment-auditory neuropathy (AN)...
January 5, 2018: Human Genetics
Aishwarya Gulati, Christopher McElrath, Vibhor Wadhwa, Jay P Shah, Avneesh Chhabra
Anterior knee pain in active young adults is commonly related to patellofemoral (PF) pain syndrome (PFPS), which can be broadly classified into patellar malalignment and patellar maltracking. PFPS can be caused by a host of miserable malalignments, such as excessive femoral antetorsion, tibial varus / external rotation, knee valgus and pes planus. Radiographic, CT and MRI evaluations are commonly obtained to further elucidate the malalignment and maltracking abnormalities and exclude other related differentials, such as lateral meniscus tear, extensor tendon tear, anterior tenosynovial giant cell tumor and plica syndrome...
January 5, 2018: British Journal of Radiology
Jeremy W Coid, Junmei Hu, Constantinos Kallis, Yuan Ping, Juying Zhang, Yueying Hu, Tianqiang Zhang, Rafael Gonzalez, Simone Ullrich, Peter B Jones, James B Kirkbride
Background: Urban birth and urban living are associated with increased risk of schizophrenia but less is known about effects on more common psychotic experiences (PEs). China has undergone the most rapid urbanization of any country which may have affected the population-level expression of psychosis. We therefore investigated effects of urbanicity, work migrancy, and residential stability on prevalence and severity of PEs. Methods: Population-based, 2-wave household survey of psychiatric morbidity and health-related behavior among 4132 men, 18-34 years of age living in urban and rural Greater Chengdu, Sichuan Province, China...
December 29, 2017: Schizophrenia Bulletin
Umile Giuseppe Longo, Mario Ronga, Nicola Maffulli
Achilles tendinopathy is a common cause of disability. Despite the economic and social relevance of the problem, the causes and mechanisms of Achilles tendinopathy remain unclear. Tendon vascularity, gastrocnemius-soleus dysfunction, age, sex, body weight and height, pes cavus, and lateral ankle instability are considered common intrinsic factors. The essence of Achilles tendinopathy is a failed healing response, with haphazard proliferation of tenocytes, some evidence of degeneration in tendon cells and disruption of collagen fibers, and subsequent increase in noncollagenous matrix...
March 2018: Sports Medicine and Arthroscopy Review
Jing-Min Liu, Yu Zhai, Xiao-Long Zhang, Hui Li
A thorough understanding of the intermolecular configurations of van der Waals complexes is a great challenge due to their weak interactions, floppiness and anharmonic nature. Although high-resolution microwave or infrared spectroscopy provides one of the most direct and precise pieces of experimental evidence, the origin and key role in determining such intermolecular configurations of a van der Waals system strongly depend on its highly accurate potential energy surface (PES) and a detailed analysis of its ro-vibrational wavefunctions...
January 4, 2018: Physical Chemistry Chemical Physics: PCCP
G J Kroes, Mark Wijzenbroek, J R Manson
Specific features of diffractive scattering of H2 from metal surfaces can serve as fingerprints of the reactivity of the metal towards H2, and in principle theory-experiment comparisons for molecular diffraction can help with the validation of semi-empirical functionals fitted to experiments of sticking of H2 on metals. However, a recent comparison of calculated and Debye-Waller (DW) extrapolated experimental diffraction probabilities, in which the theory was done on the basis of a potential energy surface (PES) accurately describing sticking to Ru(0001), showed substantial discrepancies, with theoretical and experimental probabilities differing by factors of 2 and 3...
December 28, 2017: Journal of Chemical Physics
Yulia N Kalugina, Pierre-Nicholas Roy
We present a five-dimensional potential energy surface (PES) for the HF@C60 system computed at the DF-LMP2/cc-pVTZ level of theory. We also calculated a five-dimensional dipole moment surface (DMS) based on DFT(PBE0)/cc-pVTZ calculations. The HF and C60 molecules are considered rigid with bond length rHF = 0.9255 Å (gas phase ground rovibrational state geometry). The C60 geometry is of Ih symmetry. The ab initio points were fitted to obtain a PES in terms of bipolar spherical harmonics. The minimum of the PES corresponds to a geometry where the center of mass of HF is located 0...
December 28, 2017: Journal of Chemical Physics
Stéphanie Paquay, Elsa Wiame, Naima Deggouj, Antonella Boschi, Romolo Daniele De Siati, Yves Sznajer, Marie-Cécile Nassogne
CAPOS syndrome (cerebellar ataxia, areflexia, pes cavus, optic atrophy, and sensorineural hearing loss) is a rare neurological disorder, recently associated with the c.2452G > A hotspot mutation in the ATP1A3 gene, with sensorineural hearing loss as a prominent feature. We herein report on a girl who has experienced hearing loss for three years following an initial encephalitic episode when aged 15 months old. CAPOS was diagnosed only when she was six years old by targeted testing whilst she displayed optic atrophy, cerebellar signs and areflexia...
January 2018: International Journal of Pediatric Otorhinolaryngology
Peng Liang, Ruifen Li, He Sun, Min Zhang, Wenjian Cheng, Lijiao Chen, Xinwei Cheng, Casimir C Akoh
The research aims to study phospholipids (PL) classes and molecular species of large yellow croaker (Pseudosciaena crocea) roe. Both gas chromatographymass spectroscopy (GC-MS) and high-performance liquid chromatography with evaporative light-scattering detection (HPLC-ELSD) were utilized to analyze and identify the PLs fatty acids compositions and classes in the P. crocea roe, respectively. Docosahexaenoic acid (DHA, C22:6) and eicosapentaenoic acid (EPA, C20:5) account for 35.0% and 6.9% of the PLs. Phosphatidylcholines (PC), lysophosphatidylcholines (LPC), phosphatidylethanolamines (PE) and phosphatidylinositols (PI) account for 76...
April 15, 2018: Food Chemistry
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