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1.
Public Health Action ; 11(3): 112-113, 2021 Sep 21.
Article in English | MEDLINE | ID: mdl-34567985

ABSTRACT

Baylor Clinic in Mbabane, Eswatini, convened a crisis meeting to tackle critical shortages of long-sleeved disposable gowns that resulted from COVID-19 pandemic constraints on available personal protective equipment (PPE). A strategy deemed safe, affordable and sustainable was adopted to autoclave and re-use gowns based on a risk-stratified approach. Key objectives were to ensure essential infection control and prevention (ICP) for medical doctors, nurses, and laboratory teams. Administrative, environmental and personal protective measures for ICP were enhanced through regular staff training. This strategy for gown re-use has been invaluable in motivating responsible stewardship and maximization of available gowns during the COVID-19 pandemic.


La Baylor Clinic de Mbabane, Eswatini, a convoqué une réunion de crise pour remédier à la grave pénurie de blouses jetables à manches longues due au manque d'équipements de protection individuelle (PPE) lié à la pandémie de COVID-19. Une stratégie jugée sûre, abordable et durable a été adoptée pour stériliser par autoclave et réutiliser les blouses en prenant appui sur une approche stratifiée des risques. Les objectifs clés étaient de garantir la prévention et le contrôle des infections (ICP) pour les médecins, les infirmiers et les équipes de laboratoire. Les mesures ICP d'ordre administratif, environnemental et de protection individuelle ont été renforcées par le biais de formations régulières du personnel. Cette stratégie de réutilisation des blouses a permis de promouvoir une gestion responsable et de tirer au maximum profit des blouses disponibles pendant la pandémie de COVID-19.

2.
J Chem Theory Comput ; 16(5): 3343-3351, 2020 May 12.
Article in English | MEDLINE | ID: mdl-32275427

ABSTRACT

An extension of the CRYSTAL program is presented allowing for calculations of anharmonic infrared (IR) intensities and Raman activities for periodic systems. This work is a follow-up of two papers devoted to the computation of anharmonic vibrational states of solids from DFT (density functional theory) calculations (Erba et al. J. Chem. Theory Comput. 2019, 15, 3755-3765 and Erba et al. J. Chem. Theory Comput. 2019, 15, 3766-3777). The approach presented here relies on the evaluation of integrals of the dipole moment and polarizability operators over anharmonic wave functions obtained from either VSCF (vibrational self-consistent field) or VCI (vibrational configuration interaction) calculations. With this extension, the program now allows for a more complete characterization of the vibrational spectroscopic features of solids within the density functional theory. In particular, it is able (i) to provide reliable positions and intensities for the most intense spectral features and (ii) to check whether a first overtone or a combination band has a nonvanishing IR intensity or Raman activity. Therefore, it becomes possible to assign the transition(s) corresponding to satellite peak(s) around a fundamental transition or the overtones or combination bands that may be as intense as their corresponding fundamental transitions through the strongest mode-mode couplings, as in so-called Fermi resonances. The present method is assessed on two molecular systems, H2O and H2CO, as well as on two solid state cases, boron hydrides BH4 and their deuterated species BD4 in a crystalline environment of alkali metals (M = Na, K). The solid state cases are particularly insightful as, in the B-H (or B-D) stretching region here considered, they exhibit many spectral features entirely due to anharmonic effects: two out of three in the IR spectrum and four out of six in the Raman spectrum. All IR and Raman active overtones and combination bands experimentally observed are correctly predicted with our approach. The effect of the adopted quantum-chemical model (DFT exchange-correlation functional/basis set) for the electronic structure calculations on the computed spectra is discussed and found to be significant, which suggests some special care is needed for the analysis of subtle spectral features.

3.
J Chem Phys ; 152(2): 024305, 2020 Jan 14.
Article in English | MEDLINE | ID: mdl-31941335

ABSTRACT

The vibrational eigenenergies of the deuterated forms of formic acid (DCOOD, HCOOD, and DCOOH) have been computed using the block-improved relaxation method, as implemented in the Heidelberg multiconfiguration time-dependent Hartree package on a previously published potential energy surface [F. Richter and P. Carbonnière, J. Chem. Phys. 148, 064303 (2018)] generated at the CCSD(T)-F12a/aug-cc-pVTZ-F12 level of theory. Fundamental, combination band, and overtone transition frequencies of the trans isomer were computed up to ∼3000 cm-1 with respect to the zero point energy, and assignments were determined by visualization of the reduced densities. Root mean square deviations of computed fundamental transition frequencies with experimentally available gas-phase measurements are 8, 7, and 3 cm-1 for trans-DCOOD, trans-HCOOD, and trans-DCOOH, respectively. The fundamental transition frequencies are provided for the cis isomer of all deuterated forms; experimental measurements of these frequencies for the deuterated cis isotopologues are not yet available, and the present work may guide their identification.

4.
Neurochem Res ; 45(1): 34-41, 2020 Jan.
Article in English | MEDLINE | ID: mdl-30710236

ABSTRACT

In cerebral cortex of anesthetized rats single waves of spreading depolarization (CSD) were elicited by needle prick. CSD-related changes of DC (direct current) potentials were either recorded from the intact skin or together with concomitant changes of potassium concentration with K+-selective microelectrodes simultaneously at the surface of the dura mater or of the cortex ([K+]s) and in the extracellular space at a cortical depth of 1200 µm. At the intact skin CSD-related DC-shifts had amplitudes of less than 1 mV and had only in a minority of cases the typical CSD-like shape. In the majority these DC-shifts rose and recovered very slowly and were difficult to identify without further indicators. At dura surface CSD-related DC shifts were significantly smaller and rose and recovered slower than intracortically recorded CSD. Concomitant increases in [K+]s were delayed and reached maximal values of about 5 mM from a baseline of 3 mM. They rose and recovered slower than simultaneously recorded intracortical changes in extracellular potassium concentration ([K+]e) that were up to 65 mM. The results suggest that extracellular potassium during CSD is diffusing through the subarachnoid space and across the dura mater. In a few cases CSD was either absent at the dura or at a depth of 1200 µm. Even full blown CSDs in this cortical depth could remain without concomitant deflections at the dura. Our data confirmed in principle the possibility of non-invasive recordings of CSD-related DC-shifts. For a use in clinical routine sensitivity and specificity will have to be improved.


Subject(s)
Cortical Spreading Depression/physiology , Dura Mater/physiology , Electrodes, Implanted , Galvanic Skin Response/physiology , Neocortex/physiology , Skin Physiological Phenomena , Animals , Male , Rats
5.
Rev Sci Instrum ; 90(8): 083901, 2019 Aug.
Article in English | MEDLINE | ID: mdl-31472654

ABSTRACT

We report on a parylene chemical vapor deposition system custom designed for producing ultrathin parylene films (5-100 nm thickness) for use as an electrical insulator in nanoscale electronic devices, including as the gate insulator in transistors. The system features a small deposition chamber that can be isolated and purged for process termination, a quartz crystal microbalance for monitoring deposition, and a rotating angled stage to increase coating conformity. The system was mostly built from off-the-shelf vacuum fittings allowing for easy modification and reduced cost compared to commercial parylene coating systems. The production of ultrathin parylene films for device applications is a niche not well catered to by commercial coating systems, which are typically designed to give thicker coatings (microns) with high uniformity over much larger areas. An added advantage of our design for nanoscale device applications is that the small deposition chamber is readily removable for transfer to a glovebox to enable parylene deposition onto pristine surfaces prepared in oxygen/water-free environments with minimal contamination.

6.
Bioinformatics ; 35(20): 3906-3912, 2019 10 15.
Article in English | MEDLINE | ID: mdl-30903145

ABSTRACT

MOTIVATION: Non-coding rare variants (RVs) may contribute to Mendelian disorders but have been challenging to study due to small sample sizes, genetic heterogeneity and uncertainty about relevant non-coding features. Previous studies identified RVs associated with expression outliers, but varying outlier definitions were employed and no comprehensive open-source software was developed. RESULTS: We developed Outlier-RV Enrichment (ORE) to identify biologically-meaningful non-coding RVs. We implemented ORE combining whole-genome sequencing and cardiac RNAseq from congenital heart defect patients from the Pediatric Cardiac Genomics Consortium and deceased adults from Genotype-Tissue Expression. Use of rank-based outliers maximized sensitivity while a most extreme outlier approach maximized specificity. Rarer variants had stronger associations, suggesting they are under negative selective pressure and providing a basis for investigating their contribution to Mendelian disorders. AVAILABILITY AND IMPLEMENTATION: ORE, source code, and documentation are available at https://pypi.python.org/pypi/ore under the MIT license. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.


Subject(s)
Genomics , Software , Child , Documentation , Humans , Uncertainty , Whole Genome Sequencing
7.
Plant Biol (Stuttg) ; 21 Suppl 1: 120-130, 2019 Jan.
Article in English | MEDLINE | ID: mdl-29607585

ABSTRACT

The plant pathogenic protist Plasmodiophora brassicae causes clubroot disease of Brassicaceae. This biotrophic organism can down-regulate plant defence responses. The previously characterised P. brassicae PbBSMT methyltransferase has substrate specificity for salicylic, benzoic and anthranilic acids. We therefore propose a role for the methylation of SA in attenuating plant defence response in infected roots as a novel strategy for intracellular parasitism. We overexpressed PbBSMT under the control of an inducible promoter in Arabidopsis thaliana and performed physiological, molecular and phytopathological analyses with the transgenic plants under control and induced conditions in comparison to the wild type. Upon induction, transcription of PbBSMT was associated with: (1) strong leaf phenotypes from anthocyanin accumulation and chlorosis followed by browning; (2) increased plant susceptibility after infection with P. brassicae that was manifested as more yellow leaves and reduced growth of upper plant parts; and (3) induced transgenic plants were not able to support large galls and had a brownish appearance of some clubs. Microarray data indicated that chlorophyll loss was accompanied by reduced transcription of genes involved in photosynthesis, while genes encoding glucose metabolism, mitochondrial functions and cell wall synthesis were up-regulated. Our results indicate a role for PbBSMT in attenuation of host defence responses in the roots by metabolising a plant defence signal.


Subject(s)
Arabidopsis/genetics , Arabidopsis/microbiology , Methyltransferases/genetics , Plant Diseases/microbiology , Plant Leaves/microbiology , Plasmodiophorida/enzymology , Plasmodiophorida/genetics , Disease Susceptibility , Gene Expression Regulation, Plant , Methyltransferases/metabolism , Models, Biological , Phenotype , Plant Roots/genetics , Plant Shoots/physiology , Plants, Genetically Modified , Plastids/metabolism , RNA, Messenger/genetics , RNA, Messenger/metabolism
8.
J Clin Virol ; 106: 28-32, 2018 09.
Article in English | MEDLINE | ID: mdl-30015286

ABSTRACT

BACKGROUND: Intravenous drug users (IDUs) are a risk group for hepatitis B. In Germany, the hepatitis B virus (HBV) vaccination rates in IDUs are low. OBJECTIVES: In this study the implementation and success of HBV vaccination in a drug consumption facility (DCF) was evaluated. STUDY DESIGN: Clients attending a DCF were asked regarding their HBV status. In case of no known HBV infection and no previous vaccination, clients interested in HBV vaccination were offered a HBV blood testing. HBV vaccination was administered to susceptible clients in months 0, 1, 6. Booster vaccinations were offered to clients without seroconversion (anti-HBs < 100 U/l). RESULTS: 193 out of 364 clients reported on a known HBV infection or immunity after vaccination. 95 (55.6%) out of 171 eligible clients underwent a HBV serology. According to HBV serology 31 (32.6%) out of 95 clients were not susceptible for vaccination (mainly due to an unknown HBV infection). 47 (73.4%) out of 64 clients susceptible were administered 3 vaccinations. 10 clients received at least one further vaccination. For those showing up for testing (36 out of 47 clients) the seroconversion rate was 69.4% (> 100 IU/l) and 83.3% (> 10 IU/l), respectively. DISCUSSION: Only a minority of clients of a DCF was susceptible for HBV vaccination. 47 out of 64 (73.4%) susceptible clients underwent at least three administrations of the vaccine, mostly resulting in seroconversion. Even in IDUs attending a DCF, a clientele with unstable social and health conditions, HBV vaccination can be carried out successfully.


Subject(s)
Drug Users/statistics & numerical data , Hepatitis B Vaccines/administration & dosage , Hepatitis B/prevention & control , Immunization Programs , Vaccination/statistics & numerical data , Adolescent , Adult , Female , Germany/epidemiology , Hepatitis B/epidemiology , Hepatitis B Antibodies/blood , Hepatitis B Surface Antigens/immunology , Hepatitis B Vaccines/therapeutic use , Hepatitis B virus/immunology , Humans , Immunization, Secondary , Male , Middle Aged , Risk Factors , Seroconversion , Substance Abuse, Intravenous/epidemiology , Young Adult
9.
Orthod Craniofac Res ; 19(3): 162-8, 2016 Aug.
Article in English | MEDLINE | ID: mdl-27027638

ABSTRACT

OBJECTIVES: To measure the lengths of the force and resistance arms, in order to calculate the mechanical advantage and muscular work of the human temporalis muscle (TM) in brachyfacial (BR) and dolichofacial (DO) subjects. SETTING AND SAMPLE POPULATION: Mandibles from 49 subjects of both genders (BR n = 9; DO n = 40) from the collection of the Laboratory of Human Anatomy at Universidade de Santa Cruz do Sul, Rio Grande do Sul, Brazil, were analyzed. MATERIAL AND METHODS: The distance between the condylar process and the coronoid process (insertion site of the TM) represented the length of the force arm (LFA ) of the TM. The distance between the condylar process and the mental protuberance represented the length of the resistance arm (LRA ). Thus, the mechanical advantage of the TM was obtained using the following ratio: LFA /LRA , while the muscular work (LRA /LFA ) of the TM was obtained using the inverse of this ratio. RESULTS: When compared with the DO, the parameters of the BR are significantly greater, as shown by the LFA (6.0%) and mechanical advantage (8.2%; p = 0.0078). By contrast, our results show that in the DO, the LRA was 2.4% longer and the muscular work was 10.4% greater (p = 0.0087). CONCLUSION: The mechanical advantage of the TM in BR subjects is significantly greater than in DO subjects. Moreover, this greater mechanical advantage may explain, at least in part, the higher incidence of temporomandibular dysfunctions in BR subjects.


Subject(s)
Bite Force , Face/anatomy & histology , Temporal Muscle/anatomy & histology , Temporal Muscle/physiology , Temporomandibular Joint/anatomy & histology , Temporomandibular Joint/physiology , Adult , Biomechanical Phenomena , Brazil , Cephalometry , Female , Humans , Male , Mandible , Mandibular Condyle
10.
J Phys Chem A ; 119(48): 11719-28, 2015 Dec 03.
Article in English | MEDLINE | ID: mdl-26536056

ABSTRACT

A highly correlated approach using curvilinear valence coordinates is applied to calculate the vibrational fundamentals and some combination modes of the formamide molecule with high accuracy. A series of potential energy surfaces (PESs) has been generated by AGAPES, a program for adaptive generation of adiabatic PESs, at various electronic structure qualities until excellent nonaccidental agreement with the experimentally assigned fundamental transitions was reached at the CCSDT(T)-F12a/aug-cc-pVTZ level of theory using the improved relaxation method of the Heidelberg multiconfiguration time-dependent Hartree (MCTDH) package in connection with an exact expression for the kinetic energy in valence coordinates generated by the TANA program. By comparison of the overtone series ν1-3ν1 to experiment, we demonstrate that the known problems concerning the floppy ν1 wagging motion are solved within this approach. The potential energy coupling as well as the vibrational coupling in curvilinear coordinates is discussed together with the efficiency of this approach.

11.
Eur Radiol ; 25(7): 2115-24, 2015 Jul.
Article in English | MEDLINE | ID: mdl-25764088

ABSTRACT

OBJECTIVES: To evaluate patient acceptance of noninvasive imaging tests for detection of coronary artery disease (CAD), including single-photon emission computed tomography myocardial perfusion imaging (SPECT-MPI), stress perfusion magnetic resonance imaging (MRI), coronary CT angiography (CTA) in combination with CT myocardial stress perfusion (CTP), and conventional coronary angiography (CCA). METHODS: Intraindividual comparison of perception of 48 patients from the CORE320 multicentre multinational study who underwent rest and stress SPECT-MPI with a technetium-based tracer, combined CTA and CTP (both with contrast agent, CTP with adenosine), MRI, and CCA. The analysis was performed by using a validated questionnaire. RESULTS: Patients had significantly more concern prior to CCA than before CTA/CTP (p < 0.001). CTA/CTP was also rated as more comfortable than SPECT-MPI (p = 0.001). Overall satisfaction with CT was superior to that of MRI (p = 0.007). More patients preferred CT (46%; p < 0.001) as a future diagnostic test. Regarding combined CTA/CTP, CTP was characterised by higher pain levels and an increased frequency of angina pectoris during the examination (p < 0.001). Subgroup analysis showed a higher degree of pain during SPECT-MPI with adenosine stress compared to physical exercise (p = 0.016). CONCLUSIONS: All noninvasive cardiac imaging tests are well accepted by patients, with CT being the preferred examination. KEY POINTS: • A variety of cardiac imaging tests is available without known patient preference • CTA/CTP shows a lower degree of concern than conventional coronary angiography • CTA/CTP shows higher overall satisfaction compared to stress perfusion magnetic resonance imaging • CTA/CTP is rated as more comfortable than SPECT-MPI • CTA/CTP is the preferred cardiac imaging test.


Subject(s)
Coronary Artery Disease/pathology , Patient Satisfaction , Adenosine , Contrast Media , Coronary Angiography/psychology , Female , Humans , Magnetic Resonance Angiography/psychology , Male , Middle Aged , Myocardial Perfusion Imaging/psychology , Prospective Studies , Tomography, Emission-Computed, Single-Photon/psychology , Tomography, X-Ray Computed/psychology , Vasodilator Agents
12.
Dtsch Med Wochenschr ; 139(15): 767-73, 2014 Apr.
Article in German | MEDLINE | ID: mdl-24691689

ABSTRACT

BACKGROUND AND OBJECTIVE: The topic medical dissertation is often discussed controversially without quantitative data in Germany. The aim of this survey was to analyze the situation of doctoral students in medicine again after ten years. METHODS: Students at Charité - Berlin in their 11th to 14th semester completed an online survey about the progress and the support of their dissertations (n = 1081). The questionnaire included current and aborted dissertations. RESULTS: The present evaluation had almost the same percentage of respondents (28 %) as in 2001 (31 %) and showed improvements in the preparation for scientific work by curricular courses (p < 0.001). 51 % were aware of the principles of good scientific practice in 2011, which was five times more than in 2001 (10 %, p < 0.001). The knowledge of the doctoral topics catalogue doubled in the same time (from 40 % to 81 %, p < 0.001). In addition the participants of the Charité graduate program felt better prepared for scientific work (p < 0.001). One third still criticized the insufficient funds for their doctoral projects. Another request was better training in statistics because 50 % received no statistical support during the pursue of their thesis. CONCLUSION: The graduate program at Charité has been making a significant contribution towards improved preparation for scientific work and medical dissertations. However, there are still improvements necessary such as better financial support and statistical preparation of medical dissertations.


Subject(s)
Data Collection , Education, Graduate/statistics & numerical data , Education, Medical, Graduate/statistics & numerical data , Educational Measurement/statistics & numerical data , Students, Medical/statistics & numerical data , Germany
13.
Neuroscience ; 240: 277-86, 2013 Jun 14.
Article in English | MEDLINE | ID: mdl-23500093

ABSTRACT

Exposure to the pesticide paraquat (PQ) increases the risk of Parkinson's disease (PD), and its effect may be modulated by genetic or other environmental factors. The neuropeptide PACAP (pituitary adenylyl cyclase-activating polypeptide, Adcyap1) has been shown to enhance tyrosine hydroxylase (TH) and VMAT2 expression, protect dopaminergic (DA) neurons against the neurotoxin 6-hydroxydopamine, regulate neuronal mitochondria, and inhibit inflammation. Decreased expression of PACAP may thus interact with environmental factors such as PQ to increase the risk of PD. To mimic a low level environmental exposure to PQ, wild type (WT) and PACAP knockout (KO) mice were given a single [10 mg/kg] dose of PQ, a regimen that did not induce the loss of TH expression or DA neurons in WT mice. This treatment selectively reduced the number of TH-positive cell bodies in the substantia nigra pars compacta (SNpc) selectively in PACAP KO mice. Because inflammation is also a risk factor for PD, we performed a quantitative analysis of SNpc Iba⁺ microglia. As expected, PQ increased the number of larger microglial profiles, indicative of activation, in WT mice. Strikingly, microglial activation was already evident in PACAP KO mice in the basal state. PQ caused no further activation in these mice, although tumor necrosis factor-α gene expression was enhanced. In the periphery, PQ had no effects on the abundance of proinflammatory Th1 or Th17 cells in WT mice, but increased the numbers of anti-inflammatory regulatory T cells (Tregs). PACAP KO mice, in contrast, had elevated numbers of Th17 cells after PQ, and the induction of Tregs was impaired. The results indicate that endogenous PACAP acts to maintain the integrity of DA neurons during exposure to PQ, an action that may be linked to its ability to regulate microglia and/or other immune cells.


Subject(s)
Dopaminergic Neurons/pathology , Neurotoxicity Syndromes/immunology , Neurotoxicity Syndromes/pathology , Pituitary Adenylate Cyclase-Activating Polypeptide/deficiency , Substantia Nigra/pathology , T-Lymphocytes/pathology , Analysis of Variance , Animals , Calcium-Binding Proteins/metabolism , DNA-Binding Proteins , Disease Models, Animal , Dopaminergic Neurons/metabolism , Herbicides/toxicity , Male , Mice , Mice, Inbred C57BL , Mice, Knockout , Microfilament Proteins/metabolism , Microglia/pathology , Neurotoxicity Syndromes/etiology , Paraquat/toxicity , Substantia Nigra/drug effects , T-Lymphocytes/drug effects , T-Lymphocytes/metabolism , Tumor Necrosis Factor-alpha/genetics , Tumor Necrosis Factor-alpha/metabolism , Tyrosine 3-Monooxygenase/metabolism
14.
Neurogastroenterol Motil ; 24(9): e425-36, 2012 Sep.
Article in English | MEDLINE | ID: mdl-22779732

ABSTRACT

BACKGROUND: Prevalent non-motor symptoms of Parkinson's disease (PD) include gastrointestinal motor impairments and advanced stage PD displays pathological aggregates of α-synuclein in colonic enteric neurons. We previously showed that 12 months old mice overexpressing human wild type (WT) α-synuclein under the Thy1 promoter (Thy1-aSyn) displayed colonic motor dysfunction. We investigated functional gut alterations at earlier ages and histological correlates. METHODS: Defecation, gastric emptying (GE), and immunostaining for α-synuclein, peripheral choline acetyltransferase (pChAT), tyrosine hydroxylase (TH), neuronal nitric oxide synthase (nNOS), and vasoactive intestinal peptide (VIP) in distal colon myenteric plexuses were assessed in male Thy1-aSyn compared to littermate WT mice. KEY RESULTS: Thy1-aSyn mice aged 2.5-3 or 7-8 months old had 81% and 55% reduction in fecal pellet output, respectively, in the first 15 min of exposure to a novel environment. The reduction remained significant in the older group for 2-h, and subsequent refeeding resulted also in a 60% and 69% reduction of defecation in the first hour, respectively. Thy1-aSyn mice (8-10 months) displayed increased α-synuclein in the myenteric plexuses with abundant varicose terminals surrounding pChAT-immunoreactive (ir) neurons, and only a few, nNOS-ir neurons. There were no conspicuous changes in pChAT- and nNOS-ir neurons, or TH- and VIP-ir nerve fibers. Thy1-aSyn mice aged 4-18 months had normal GE. CONCLUSIONS & INFERENCES: The occurrence of over-production of pre-synaptic α-synuclein in colonic myenteric ganglia several months before the loss of striatal dopamine may provide an anatomical basis for interference with cholinergic neuronal activation, causing an early impairment in defecation to stimuli.


Subject(s)
Colon/physiology , Defecation/physiology , Ganglia, Autonomic/metabolism , Myenteric Plexus/metabolism , alpha-Synuclein/metabolism , Animals , Choline O-Acetyltransferase/metabolism , Colon/innervation , Colon/physiopathology , Ganglia, Autonomic/physiopathology , Gastric Emptying/physiology , Male , Mice , Mice, Transgenic , Myenteric Plexus/physiopathology , Neurons/metabolism , Nitric Oxide Synthase Type I/metabolism , Parkinson Disease/metabolism , Parkinson Disease/physiopathology , Tyrosine 3-Monooxygenase/metabolism
15.
J Chem Phys ; 136(22): 224105, 2012 Jun 14.
Article in English | MEDLINE | ID: mdl-22713034

ABSTRACT

An automatic Born-Oppenheimer potential energy surface (PES) generation method AGAPES is presented designed for the calculation of vibrational spectra of large rigid and semi-rigid polyatomic molecules within the mid-infrared energy range. An adaptive approach guided by information from intermediate vibrational calculations in connection with a multi-mode expansion of the PES in internal valence coordinates is used and its versatility is tested for a selection of molecules: HNO, HClCO, and formaldoxime. Significant computational savings are reported. The possibility of linear scaling of the sampling grid size with the molecular size due to decrease of correlation of remote coordinates in large molecules is examined and finally, possible improvements are suggested.

16.
J Orofac Orthop ; 73(2): 116-25, 2012 Apr.
Article in English | MEDLINE | ID: mdl-22391787

ABSTRACT

OBJECTIVE: The objective of this prospective longitudinal study was to investigate the reaction of facial soft tissues to treatment with a Herbst appliance. We aimed to quantify three-dimensionally (3D) the isolated effect of the Herbst appliance and volume changes in the lip profile. PATIENTS AND METHODS: The 3D data of the facial soft tissues of 34 patients with skeletal Class II (17 female and 17 male, mean age 13.5 ± 1.8 years) were prepared in a standardized manner immediately before (T1) and after (T2) treatment with a Herbst appliance. Anthropometric evaluation was carried out in sagittal and vertical dimensions. To quantify volume changes, pretherapeutic and posttherapeutic images were superimposed three-dimensionally and the difference volumes calculated. Following testing for normal distribution, a statistical analysis was carried out using the paired t test. RESULTS: We observed ventral development of the soft tissues of the lower jaw with flattening of the profile curvature and anterior displacement of the sublabial region in a total of 27 patients. Anterior facial height was lengthened and the facial depth at the lower jaw increased. The largest percentage changes were noted in the lip profile, with a reduction in the red margin of the upper lip and an increase in lower lip height. We also observed a reduction of the sublabial fold in conjunction with a simultaneous increase in volume. CONCLUSION: The influence of the Herbst appliance on the facial soft tissues is expected to result in a positive treatment outcome, particularly in patients with a convex profile, a retrusive lower lip, and a marked sublabial fold. We observed a broad clinical spectrum of individual reactions in the facial soft tissues. It is, thus, not possible to detect a linear relationship between the Herbst treatment and soft tissue changes, making soft tissue changes difficult to predict.


Subject(s)
Anthropometry/methods , Cephalometry/methods , Face/physiopathology , Lip/physiopathology , Malocclusion, Angle Class II/physiopathology , Malocclusion, Angle Class II/therapy , Orthodontic Appliances, Functional , Adolescent , Child , Female , Humans , Imaging, Three-Dimensional , Jaw Relation Record , Longitudinal Studies , Male , Mandible/physiopathology , Mathematical Computing , Prospective Studies
17.
Bioresour Technol ; 102(22): 10441-50, 2011 Nov.
Article in English | MEDLINE | ID: mdl-21963902

ABSTRACT

Green cut material is a potential source of renewable energy which is not fully exploited through conventional energy recovery systems. A new energy conversion process, the integrated generation of solid fuel and biogas from biomass (IFBB), which includes mechanical separation after hydro-thermal conditioning, was investigated. Ash softening temperature and lower heating value of the solid fuel were increased through the IFFB process in comparison to the untreated raw material. The net energy yield of IFBB at 40 °C conditioning temperature ranged between 1.96 and 2.85 kWh kg(-1) dry matter (DM) and for the direct combustion between 1.75 and 2.65 kWh kg(-1) DM. Conversion efficiencies for the IFBB system were 0.42-0.68 and for direct combustion 0.42-0.63. The IFBB system produces storable energy from material which is nowadays not used for energy conversion.


Subject(s)
Biofuels/analysis , Conservation of Energy Resources/methods , Family Characteristics , Renewable Energy , Anaerobiosis , Analysis of Variance , Biomass , Methane/analysis , Rheology , Thermodynamics
18.
Bioresour Technol ; 102(7): 4866-75, 2011 Apr.
Article in English | MEDLINE | ID: mdl-21306894

ABSTRACT

In order to determine influencing parameters on energy production of the IFBB process, herbage from a lowland hay meadow (Arrhenaterion) was sampled and ensiled at eight dates between 27 April and 21 June 2007. The silage from each date was processed in six IFBB treatments with and without hydrothermal conditioning at different temperatures. Methane yields and higher heating values were determined and an energy balance was calculated with whole-crop digestion (WCD) of the silage as reference system. Maximum net energy yields were 10.2 MWh ha(-1) for the IFBB treatment without hydrothermal conditioning and 9.0 MWh ha(-1) for the treatment with hydrothermal conditioning at 50 °C. WCD achieved a maximum net energy yield of 3.7 MWh ha(-1). Energy conversion efficiency ranged from 0.24 to 0.54 and was predicted with high accuracy by temperature of hydrothermal conditioning as well as concentration of neutral detergent fibre and dry matter in the silage (R(2)=0.90).


Subject(s)
Bacteria, Anaerobic/metabolism , Biofuels , Methane/biosynthesis , Poaceae/metabolism , Silage/analysis , Temperature , Analysis of Variance
19.
Bioresour Technol ; 102(7): 4855-65, 2011 Apr.
Article in English | MEDLINE | ID: mdl-21320774

ABSTRACT

The IFBB process, which separates biomass into a press fluid for biogas production and a press cake for combustion, is aimed at converting low-input high-diversity grasslands into energy, which is problematic with conventional conversion techniques. Herbage from a lowland hay meadow (Arrhenaterion) was sampled on eight dates between 24 April and 21 June 2007. Silage from each date was processed in six treatments without and with hydrothermal conditioning at different temperatures. The impact on mass flows of plant compounds and on elemental concentrations in the press cake was investigated. Elements detrimental for combustion were significantly reduced in the press cake compared to the silage. Mass flows and elemental concentrations in the press cake were strongly influenced by conditioning temperature as well as concentration of neutral detergent fiber and dry matter in the silage (R(2) from 0.70 to 0.99). Press cakes of late sampling dates were considered best suitable for combustion.


Subject(s)
Biofuels , Poaceae/chemistry , Silage , Temperature , Analysis of Variance , Desiccation
20.
Transl Psychiatry ; 1: e22, 2011 Jul 19.
Article in English | MEDLINE | ID: mdl-22832524

ABSTRACT

We report an association of single-nucleotide polymorphisms (SNPs) for the VSNL1 gene (visinin-like 1) with schizophrenia and frontal cortical function in a sample of patients with Diagnostic and Statistical Manual of Mental Disorder-IV (DSM-IV) diagnoses of schizophrenia, compared with healthy controls. Moreover, VSNL1 SNPs were associated with performance in the Wisconsin Card Sorting Test, a measure for the assessment of frontal cortical function. The VSNL1 gene product, Visinin-like-protein-1 (VILIP-1), is a member of the neuronal EF-hand Ca(2+)-sensor protein family. Previously, VILIP-1 mRNA and protein expression were shown to be altered in animal models and in schizophrenia patients. VILIP-1 influences cytosolic cyclic adenosine mono phosphate (cAMP) levels, cell migration, exocytotic processes and differentiation in the periphery. This raises the question, whether, similar to other potential schizophrenia susceptibility genes such as Disc1, PDE4B and Akt, VSNL1 may affect cAMP signaling and neurite outgrowth in neurons. In dissociated rat hippocampal neurons, VILIP-1 small interfering RNA knockdown decreased cAMP levels and reduced dendrite branching, compared with control-transfected cells. In contrast, VILIP-1 overexpression had the opposite effect. Similar results have been obtained in the human dopaminergic neuronal cell line SH-SY5Y, where the effect on neurite branching and length was attenuated by the adenylyl cyclase inhibitor 2',5'-dideoxyadenosine and the protein kinase A inhibitor KT5720. These results show that the association of VSNL1 SNPs with the disease and cognitive impairments, together with previously observed pathological changes in VILIP-1 protein expression, possibly occurring during brain development, may contribute to the morphological and functional deficits observed in schizophrenia.


Subject(s)
Cyclic AMP/genetics , Frontal Lobe/pathology , Neurocalcin/genetics , Neurocalcin/physiology , Neurons/pathology , Schizophrenia/genetics , Schizophrenia/physiopathology , Adult , Animals , Cyclic AMP/biosynthesis , Cyclic AMP/metabolism , Dendrites/genetics , Dendrites/pathology , Female , Frontal Lobe/metabolism , Gene Expression Regulation, Developmental , Hippocampus/pathology , Hippocampus/physiology , Humans , Male , Neurocalcin/biosynthesis , Neurons/metabolism , Polymorphism, Single Nucleotide/genetics , Rats , Rats, Wistar , Schizophrenia/pathology
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