gebhart/patrepeval huggingface dataset:
Recent Advances in the Theory and Molecular Simulation of Biological Electron Transfer Reactions (2015)

ADVERTISEMENT RETURN TO ISSUEReviewNEXTRecent Advances in the Theory and Molecular Simulation of Biological Electron Transfer ReactionsJochen Blumberger*View Author Information Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, U.K.*E-mail: [email protected]Cite this: Chem. Rev. 2015, 115, 20, 11191–11238Publication Date (Web):October 20, 2015Publication History Received18 May 2015Published online20 October 2015Published inissue 28 October 2015https://doi.org/10.1021/acs.chemrev.5b00298Copyright © 2015 American Chemical SocietyRIGHTS & PERMISSIONSACS Editors’ ChoiceArticle Views20656Altmetric-Citations250LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (15 MB) Get e-AlertsSUBJECTS:Bioinorganic chemistry,Charge transfer,Chemical calculations,Electrical energy,Free energy Get e-Alerts
An increase in intracellular calcium concentration that is induced by basolateral CO2in rabbit renal proximal tubule (2003)

Working with isolated perfused S2 proximal tubules, we asked whether the basolateral CO2 sensor acts, in part, by raising intracellular Ca2+ concentration ([Ca2+]i), monitored with the dye fura 2 (or fura-PE3). In paired experiments, adding 5% CO2/22 mM HCO3- (constant pH 7.40) to the bath (basolateral) solution caused [Ca2+]i to increase from 57 +/- 3 to 97 +/- 9 nM(n = 8, P < 0.002), whereas the same maneuver in the lumen had no effect. Intracellular pH (pHi), measured with the dye BCECF, fell by 0.54 +/- 0.08 (n = 14) when we added CO2/HCO3- to the lumen. In 14 tubules in which we added CO2/HCO3- to the bath, pHi fell by 0.55 +/- 0.11 in 9 with a high initial pHi, but rose by 0.28 +/- 0.07 in the other 5 with a low initial pHi. Thus it cannot be a pHi change that triggers the [Ca2+]i increase. Introducing to the bath an out-of-equilibrium (OOE) solution containing 20% CO2/no HCO3-/pH 7.40 caused [Ca2+]i to rise by 62 +/- 17 nM (n = 10), whereas an OOE solution containing 0% CO2/22 mM HCO3-/pH 7.40 caused only a trivial increase. Removing Ca2+ from the lumen and bath, or adding 10 microM nifedipine (L- and T-type Ca2+-channel blocker) or 2 microM thapsigargin [sarco-(endo) plasmic reticulum Ca2+-ATPase inhibitor] or 4 microM rotenone (mitochondrial inhibitor) to the lumen and bath, failed to reduce the CO2-induced increase in [Ca2+]i. Adding 10 mM caffeine (ryanodine-receptor agonist) had no effect on [Ca2+]i. Thus basolateral CO2, presumably via a basolateral sensor, triggers the release of Ca2+ from a nonconventional intracellular pool.
Adenosine Amplifies Follicle-Stimulating Hormone Action in Granulosa Cells and Luteinizing Hormone Action in Luteal Cells of Rat and Human Ovaries* (1983)

It is known that adenosine amplifies LH-stimulated cAMP accumulation and progesterone production in rat luteal cells. The aim of this study was to investigate the effect of adenosine on cAMP and steroid production in short term cultures of rat and human luteal cells in the presence of LH and in rat and human granulosa cells in the presence of FSH. In rat luteal cells, the maximal cAMP response to LH and adenosine amplification of this response occurred in the midluteal phase and was decreased in both early and late luteal cells. In humans, adenosine (50 microM) increased cAMP and and progesterone accumulation by 100% and 40%, respectively, in periovulatory granulosa cells. Adenosine also amplified cAMP accumulation in response to increasing hCG concentrations by 2- to 3-fold in human luteal cells. The ability of the human luteal cell to respond to hCG with cAMP accumulation and the ability of adenosine to amplify this cAMP response appeared to be inversely related to human luteal cell age. In isolated preparations of rat granulosa cells, adenosine amplified cAMP accumulation in response to FSH, and cAMP accumulation was inversely proportional to the duration of follicular development. In human periovulatory granulosa cells, adenosine (100 microM0 increased cAMP accumulation by 2-fold and amplified FSH-stimulated cAMP accumulation by 25%. These studies suggest that in both the rat and human, adenosine may physiologically affect gonadotropin function in both follicular and luteal ovarian tissue.
The paradox of scored tablets: a cost-saving risk (2009)

One of the cornerstones of pharmacotherapy is the proper dose of medicine, which should ideally be tailored to the individual patient. However, even if clinically possible, this is economically not feasible as a too large number of different dosage strengths would be required. Therefore, a balance is required between the patient's benefit/risk and the cost to the individual and society on the other hand. Scored or splitted tablets were, and still are, often used strategies to these opposite interests, enabling more dose-flexibility, but also at the same time increasing the dose-variability as a consequence of the breaking process. The question of how to deal with this paradox was investigated by exploring the prevalence and classification of scored tablets as well as the cost-benefits. A strategy for clinical pharmacologists is presented to improve the outcome of this paradox.
3DLigandSite: structure-based prediction of protein–ligand binding sites (2022)

3DLigandSite is a web tool for the prediction of ligand-binding sites in proteins. Here, we report a significant update since the first release of 3DLigandSite in 2010. The overall methodology remains the same, with candidate binding sites in proteins inferred using known binding sites in related protein structures as templates. However, the initial structural modelling step now uses the newly available structures from the AlphaFold database or alternatively Phyre2 when AlphaFold structures are not available. Further, a sequence-based search using HHSearch has been introduced to identify template structures with bound ligands that are used to infer the ligand-binding residues in the query protein. Finally, we introduced a machine learning element as the final prediction step, which improves the accuracy of predictions and provides a confidence score for each residue predicted to be part of a binding site. Validation of 3DLigandSite on a set of 6416 binding sites obtained 92% recall at 75% precision for non-metal binding sites and 52% recall at 75% precision for metal binding sites. 3DLigandSite is available at https://www.wass-michaelislab.org/3dligandsite. Users submit either a protein sequence or structure. Results are displayed in multiple formats including an interactive Mol* molecular visualization of the protein and the predicted binding sites.
On the Newton partially flat minimal resistance body type problems (2005)

We study the flat region of stationary points of the functional \int_{\Omega }F(\left\vert \nabla u(x)\right\vert )dx under the constraint u\leq M, where \Omega is a bounded domain of {\mathbb{R}}^{2} . Here F(s) is a function which is concave for s small and convex for s large, and M&gt;0 is a given constant. The problem generalizes the classical minimal resistance body problems considered by Newton. We construct a family of partially flat radial solutions to the associated stationary problem when \Omega is a ball. We analyze also some other qualitative properties. Moreover, we show the uniqueness of a radial solution minimizing the above mentioned functional. Finally, we consider nonsymmetric domains \Omega and provide sufficient conditions which insure that a stationary solution has a flat part.
Fifty-Year Trend in Hip Fracture Incidence (1982)

During the 50-year period 1928 to 1977, 1,250 Rochester, Minnesota residents experienced 1,355 proximal femur (hip) fractures. The incidence of these fractures appeared to rise during the first 15 years of the study, but this was most likely due to underascertainment of cases in the early period since there was no evidence of a cohort effect. From 1943 onward, there was no significant increase in the incidence rates which remained relatively level for total hip fractures, initial hip fractures alone, and for initial hip fractures due to moderate trauma. Thus, we found no evidence to support the contention that hip fracture incidence has risen dramatically in recent years. Secular changes in incidence cannot account for the observation that hip fracture rates in Rochester are greater than those reported from earlier population-based studies.
Evaluation of Phosphodiesterase 10A (PDE10A) Using MNI-659 PET Imaging in Huntington's Disease (P07.212) (2013)

OBJECTIVE: To evaluate the expression of PDE10A using a PET imaging ligand (18F-MNI-659) in Huntington's disease (HD) and healthy volunteers (HV).
Biochemical Basis of the mitogenic effect of cAMP and the permissive effect of IGF-1 in thyroid cells (2000)

info:eu-repo/semantics/nonPublished
Ergonomic Analysis of a Firearm According to the Anthropometric Dimension (2015)

The paper summarizes the results of an ergonomic analysis of firearms with regard to anthropometric dimensions of selected populations. For evaluation 3D digital human models, which represent currently the best technology, have been used. Analyses are performed for three major population groups (Americans, Europeans and Asians). Ranges to controls (e.g. lock, trigger, etc.) are critically evaluated. The grip of the firearm according to the position of shooters wrist is also a subject to critical analysis. At the end of the paper the deficiencies found are discussed as well as a bad situation regarding the availability and timeliness of anthropometric dimensions of Czech population. Further work that is described will be focused on the creation of national anthropometric database. The database shall include the dimensions of the hand and will be created according to the rules of EN ISO 15535. The data will be suitable for the design of other hand tools from various sectors.
Characterization of T cell responses specific for a self-antigen expressed in the mouse prostate (40.23) (2009)

Abstract OBJECTIVE: Examine if functional prostate-specific T cells exist in mice and determine if such T cells might be harnessed for prostate cancer therapy. METHODS: Studies were performed in transgenic mice (POET) expressing ovalbumin (OVA) under control of a prostate-specific promoter and double transgenic POETxOTI and POETxOTII mice, which contain OVA-specific CD8 or CD4 T cells, respectively. RESULTS: Double transgenic mice revealed incomplete central deletion of OTI and OTII cells, with functional prostate-specific T cells still present in the periphery. To model the fate of prostate-specific T cells in which the self-protein is not expressed during development, we transferred OTI or OTII cells into POET mice. While most transferred OTI cells were deleted, the persisting OTI cells were antigen experienced and capable of expanding and inducing prostate inflammation. Transferred OTII cells by contrast maintained a naïve and responsive phenotype. CONCLUSIONS: Antigen experienced prostate-specific CD8 T cells persist, can be induced to expand and infiltrate the normal prostate, and thus may prove useful for cancer therapy. CD4 T cells specific for the same prostate antigen remain naïve, suggesting limited presentation by APC. We are generating TRAMPxPOET mice, which develop OVA-expressing prostate cancer, to study targeting self-antigens for tumor therapy. Supported by the NCI &amp; a CRI Predoctoral Fellowship
Design and Analysis of Highly Sensitive LSPR-Based Metal–Insulator–Metal Nano-Discs as a Biosensor for Fast Detection of SARS-CoV-2 (2022)

For over 2 years, the coronavirus has been the most urgent challenge to humanity, and the development of rapid and accurate detection methods is crucial to control these viruses. Here, a 3D FDTD simulation of Au/SiO2/Au metal–insulator–metal (MIM) nanostructures as a biosensor was performed. The strong coupling between the two plasmonic interfaces in the Au/SiO2/Au cavity helped us to obtain relatively higher sensitivity. The attachment of SARS-CoV-2 changed the refractive index, which was used to detect SARS-CoV-2. Due to the higher overlapping of plasmonic mode with the environment of nano-discs, a higher sensitivity of 312.8 nm/RIU was obtained. The peak wavelength of the proposed structure shifted by approximately 47 nm when the surrounding medium refractive index changed from 1.35 (no binding) to 1.5 (full binding). Consequently, the SPR peak intensity variation can be used as another sensing mechanism to detect SARS-CoV-2. Finally, the previously reported refractive index changes for various concentrations of the SARS-CoV-2 S-glycoprotein solution were used to evaluate the performance of the designed biosensor.
Effect of Exit Pressure Pulsation on the Performance and Stability Limit of a Turbocharger Centrifugal Compressor (2016)

It is well known that compressor surge imposes a significant limit on the flow range of a turbocharged internal combustion engine. The centrifugal compressor is commonly placed upstream of the inlet manifold, and hence, it is exposed to the intermittent flow regime of the inlet valves. Surge phenomena have been well studied over the past decades, and there still remains limited information with regard to the unsteady impact caused by the inlet valves. This study presents an experimental evaluation of such a situation. Engine representative pulses are created by a downstream system comprising a large volume, two rotating valves, a throttle valve, and the corresponding pipe network. Different pulsation levels are characterized by means of their frequency and the corresponding amplitude at the compressor inlet. The stability limit of the system under study is evaluated with reference to the parameter B proposed by Greitzer (1976, “Surge and Rotating Stall in Axial Flow Compressors—Part II: Experimental Results and Comparison With Theory,” ASME J. Eng. Power, 98(2), pp. 199–211; 1976, “Surge and Rotating Stall in Axial Flow Compressors—Part I: Theoretical Compression System Model,” ASME J. Eng. Power, 98(2), pp. 190–198). B describes the dynamics of the compression system in terms of volume, area, equivalent length, and compressor tip speed as well as the Helmholtz frequency of the system. For a given compressor, as B goes beyond a critical value, the system will exhibit surge as the result of the flow instability progression. The reduced frequency analysis shows that the scroll diffuser operates in an unsteady regime, while the impeller is nearly quasi-steady. In the vicinity of the surge point, under a pulsating flow, the instantaneous operation of the compressor showed significant excursions into the unstable side of the surge line. Furthermore, it has been found that the presence of a volume in the system has the greatest effect on the surge margin of the compressor under the unsteady conditions.
Improving fretting corrosion resistance of CoCrMo alloy with TiSiN and ZrN coatings for orthopedic applications (2020)

Total hip replacement is the most effective treatment for late stage osteoarthritis. However, adverse local tissue reactions (ALTRs) associated with fretting corrosion have been observed in patients with modular total hip implants. The purpose of this study is to increase the fretting corrosion resistance of the CoCrMo alloy and the associated metal ion release by applying hard coatings to the surface. Cathodic arc evaporation technique (arc-PVD) was used to deposit TiSiN and ZrN hard coatings on to CoCrMo substrates. The morphology, chemical composition, crystal structures and residual stress of the coatings were characterized by scanning electron microscopy, energy dispersive x-ray spectroscopy, and X-ray diffractometry. Hardness, elastic modulus, and adhesion of the coatings were measured by nano-indentation, nano-scratch test, and the Rockwell C test. Fretting corrosion resistance tests of coated and uncoated CoCrMo discs against Ti6Al4V spheres were conducted on a four-station fretting testing machine in simulated body fluid at 1Hz for 1 million cycles. Post-fretting samples were analyzed for morphological changes, volume loss and metal ion release. Our analyses showed better surface finish and lower residual stress for ZrN coating, but higher hardness and better scratch resistance for TiSiN coating. Fretting results demonstrated substantial improvement in fretting corrosion resistance of CoCrMo with both coatings. ZrN and TiSiN decreased fretting volume loss by more than 10 times and 1000 times, respectively. Both coatings showed close to 90% decrease of Co ion release during fretting corrosion tests. Our results suggest that hard coating deposition on CoCrMo alloy can significantly improve its fretting corrosion resistance and could thus potentially alleviate ALTRs in metal hip implants.
Non-Wilms' Renal Tumors In Children:A 139 Cases Series (2021)

Abstract Background: Pediatric non-Wilms renal tumors (NWRTs) which comprise a small proportion of renal tumors,are a heterogeneous group of neoplasms with variable malignant potential, mortality, and response to treatment.This study aimed to determine the clinical characteristics, management and prognosis of children with non-Wilms' renal tumors(NWRTs). Methods: Medical records of all patients (n = 139) treated for NWRTs over a 12-year period (2008.01–2019.10) at a single center were reviewed retrospectively. Results: The histopathological groups of NWRTs included malignant rhabdoid tumor of the kidney(MRTK)(n: 30, 21.6%), renal cell cancer(RCC)(n: 26,18.7%), clear cell sarcoma of the kidney(CCSK)(n: 24,17.3%), congenital mesoblastic nephroma(CMN)(n: 21,15.1%), cystic nephroma(CN)(n: 16,11.5%),metanephric tumours(n: 12, 8.6%), renal angiomyoliporma(RAML)(n: 3, 2.2%), renal primitive neuroectodermal tumor(rPNET)(n: 2, 1.4%), renal hemangioma(n: 2, 1.4%), inflammatory myofibroblastic tumor(IMT)(n: 2, 1.4%), ossifying renal tumor of infancy(ORTI)(n: 1, 0.7%). 123 children were followed up with an average of 42 months. 16 children were lost to follow-up. Tumor-free survival was observed in 94 children. 28 children(22.8%) were died. Conclusions: Pediatric NWRTs comprises 19.1% of all renal tumors in our single center. Accurate diagnoses along with appropriate management are important factors in improving patients outcome. The mainstay treatment of malignant NWRTs including MRTK,CCSK,RCC and PNET is comprehensive treatment. The mainstay treatment of benign NWRTs including RAML,CN, ORTI, CMN,metanephric tumours, and renal hemangioma is surgical resection alone.
Synthese der ersten Addukte der Dimetallofullerene La2@C80 und Sc2@C84 durch Addition eines Disilirans (1995)

Sowohl photochemisch als auch thermisch gelang die Funktionalisierung des Dimetallofullerens La 2 @C 80 mit einem Disiliran [schematische Darstellung Gl. (a)]. Dagegen wird das Disiliran an Sc 2 @C 84 ähnlich wie an leere Fullerene nur photochemisch addiert. Die thermische Reaktivität von La 2 @C 80 ist auf dessen ausgeprägte Elektronenacceptoreigenschaft zurückzuführen. M = La, Sc; O = Fulleren; Ar = 2,4,6‐(CH 3 ) 3 C 6 H 2 . magnified image
Une nouvelle voie pour la génération d’anticorps spécifiques du donneur après transplantation d’organe solide : la reconnaissance directe inversée (2019)

La génération de DSA (Donor Specific Antibodies) de novo post-transplantation est une cause majeure de perte de greffons. Le dogme immunologique soutient que la différenciation des lymphocytes B allospécifiques du receveur en plasmocytes producteurs de DSA nécessite l’aide des T CD4+ du receveur de spécificité indirecte, c’est-à-dire capables de reconnaître les complexes « CMH (Complexe Majeur d’Histocompatibilité)-II du receveur/alloantigène » présentés à la surface du B allospécifique. À l’aide d’un travail translationnel, nous bousculons ce dogme et apportons la preuve que des T CD4+ provenant du donneur sont capables d’apporter l’aide aux B allospécifiques par la reconnaissance directe des molécules CMHII à leur surface et ainsi d’entraîner la production de DSA. Bien que dépourvues de lymphocytes T CD3+, les souris C57BL6 CD3ɛKO développent une réponse DSA rapide (mais transitoire) après transplantation d’un cœur CBA incompatible pour le CMH (H2k). Les lymphocytes T CD4+ peuvent être isolés des cœurs de souris CBA et sont efficacement déplétés par l’administration d’anticorps monoclonaux anti-CD3 ou anti-CD4. La déplétion des lymphocytes T chez le donneur abroge la génération de DSA chez la souris receveuse CD3ɛKO. L’interaction entre les lymphocytes T du donneur (CBA) et les B du receveurs (C57BL6) a été explorée in vitro, permettant d’éclaircir les mécanismes moléculaires impliqués dans cette voie non-canonique de génération des DSA. Finalement, la pertinence clinique de nos résultats expérimentaux est suggérée par la présence de lymphocytes du donneur dans les liquides de perfusion de greffons rénaux, y compris des T helper folliculaires. Notre travail montre que, en plus des lymphocytes T CD4+ du receveur de spécificité indirecte, les T CD4+ du donneur transplantés avec le greffon sont capables d’apporter l’aide aux B allospécifiques du receveur par un mécanisme « direct inversé », jusqu’à présent ignoré.
The use of IS2404 restriction fragment length polymorphisms suggests the diversity of Mycobacterium ulcerans from different geographical areas. (2001)

Buruli ulcer, caused by Mycobacterium ulcerans, has been reported in five continents: Africa, Asia, Australia, and North and South America. In the present study, restriction fragment length polymorphism with the recently described M. ulcerans specific insertion sequence IS2404 as a probe, was applied to Mycobacterium shinshuense, Mycobacterium marinum, and 14 clinical M. ulcerans isolates originating from six geographic areas: Africa (n = 6), Australia (n = 2), Mexico (n = 1), south Asia (n = 2), Asia (n = 1), and South America (n = 2). Using this probe, six subtypes of M. ulcerans, related to the six geographic origins of the isolates were distinguished, confirming that M. ulcerans can be divided into subgroups corresponding to different geographic variants of the same species.