gebhart/patrepeval huggingface dataset:
On the method-dependence of transition state asynchronicity in Diels–Alder reactions (2013)

This work discusses the dependence of transition state geometries on the choice of quantum chemical optimization method for the extensively studied Diels-Alder reaction. Rather significant differences are observed between post-Hartree-Fock methods and (hybrid) density functional theory, where the latter predicts larger asynchronicities. The results show that the low MP2 asynchronicity observed is likely artificial. Still, there are significant discrepancies between hybrid and pure density functionals. The role of the exchange functional seems to be most prominent in less activated reacting systems, while the importance of the correlation functional seems to increase as they become more activated by, e.g., an electron-donating group on the diene. To correct the dubious MP2 geometries, we employed the SCS-MP2 protocol for transition state optimization, which leads to significantly better results with respect to CCSD/6-31+G(d) level calculations. We conclude that in order for hybrid functionals to give descriptions consistent with the sample post-Hartree-Fock methods, a balanced combination of both Hartree-Fock exchange (with a couple of exceptions) and a well-behaved correlation functional is required. Given that the benchmark CCSD/6-31+G(d) geometries are sufficient representations, the best geometries were obtained using ωB97X(D), B2PLYP(D) and M06-2X.
Development and Characterization of a Xylose-Dependent System for Expression of Cloned Genes in Bacillus subtilis : Conditional Complementation of a Teichoic Acid Mutant (2001)

We have developed a xylose-dependent expression system for tight and modulated expression of cloned genes in Bacillus subtilis. The expression system is contained on plasmid pSWEET for integration at the amyE locus of B. subtilis and incorporates components of the well-characterized, divergently transcribed xylose utilization operon. The system contains the xylose repressor encoded by xylR, the promoter and 5' portion of xylA containing an optimized catabolite-responsive element, and intergenic xyl operator sequences. We have rigorously compared this expression system to the isopropyl-beta-D-thiogalactopyranoside-induced spac system using a thermostable beta-galactosidase reporter (BgaB) and found the xyl promoter-operator to have a greater capacity for modulated expression, a higher induction/repression ratio (279-fold for the xyl system versus 24-fold with the spac promoter), and lower levels of expression in the absence of an inducer. We have used this system to probe an essential function in wall teichoic acid biosynthesis in B. subtilis. Expression of the teichoic acid biosynthesis gene tagD, encoding glycerol-3-phosphate cytidylyltransferase, from the xylose-based expression system integrated at amyE exhibited xylose-dependent complementation of the temperature-sensitive mutant tag-12 when grown at the nonpermissive temperature. Plasmid pSWEET thus provides a robust new expression system for conditional complementation in B. subtilis.
Reverse Transcription with Random Pentadecamer Primers Improves the Detection Limit of a Quantitative PCR Assay for BCR-ABL Transcripts in Chronic Myeloid Leukemia: Implications for Defining Sensitivity in Minimal Residual Disease (2008)

This simple modification to the reverse transcription methodology improved the detection limit of the RQ-PCR assay for BCR-ABL transcripts. In the field of CML, these results have important implications for defining the detection limit of an assay when the BCR-ABL transcript is undetectable. Random pentadecamer primers may also be useful in other reverse transcription PCR assays for which the abundance of the target RNA is low.
New binary lanthanide catalysts for stereospecific diene polymerization (1982)

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTNew binary lanthanide catalysts for stereospecific diene polymerizationJi Hua Yang, M. Tsutsui, Zonghan Chen, and David E. BergbreiterCite this: Macromolecules 1982, 15, 2, 230–233Publication Date (Print):March 1, 1982Publication History Published online1 May 2002Published inissue 1 March 1982https://pubs.acs.org/doi/10.1021/ma00230a004https://doi.org/10.1021/ma00230a004research-articleACS PublicationsRequest reuse permissionsArticle Views480Altmetric-Citations72LEARN 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 InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts
Image-based robot navigation in 3D environments (Invited Paper) (2005)

In this paper a new method is proposed to control a vision-based robot in large navigation spaces. In this case, visual features observed by an on-board camera can change drastically or even disappear completely between the initial image, as seen at the beginning of a task, and the final image, as seen at the desired position of the robot. These features are therefore not suffcient for controlling the entire motion of the robotic system from beginning to end. This problem requires a more complete definition and representation of the navigation space. This can be achieved by a topological representation, where the environment is directly defined in the sensor space by a data-base of images. In our approach, this data-base is acquired during an offline learning step. An image retrieval method then indexes and matches a request image, given by the camera, to the closest view within the data-base. In this way, an image path is extracted from the database to link the initial and desired images providing enough information to control the robot. The central point of this paper is focused on the closed-loop control law that drives the robot to its desired position using this image path. The method proposed does not require either a global reconstruction or a temporal planning step. Furthermore, the robot is not obliged to converge directly upon each image waypoint but chooses automatically a better trajectory. The visual servoing control law designed uses specific features which ensure that the robot navigates within the visibility path. Experimental simulations are given to show the effectiveness of this method for controlling the motion of a camera in three-dimensional environments (free-flying camera, or camera moving on a plane).
0.15 μm SOI DRAM technology incorporating sub-volt dynamic threshold devices for embedded mixed-signal & RF circuits (2002)

This paper describes the DC and high frequency characteristics of a low-cost, 0.15 /spl mu/m PDSOI DRAM technology. A compact dynamic threshold (DT) device design in this process is found to be superior to both grounded body (GB) and floating body (FB) PD-SOI MOSFETs. This device achieves kink-free behavior, with gm=936 /spl mu/S/um, g/sub out/=36 /spl mu/S/um, Ion/Ioff=210 /spl mu/A/0.1 pA, S=67 mV/dec, and fmax=32 GHz at V/sub DD/=1 V. These DTMOS devices are excellent for sub-volt embedded baseband and IF circuits and sufficient for RF front-end circuits, thus enabling the combination of embedded DRAM, digital, analog and RF circuit cores in, ultra-low-power, low-cost SOCs.
Design, Synthesis, and Characterization of Novel Iron Chelators:  Structure−Activity Relationships of the 2-Benzoylpyridine Thiosemicarbazone Series and Their 3-Nitrobenzoyl Analogues as Potent Antitumor Agents (2007)

Previously, we demonstrated that the potent antiproliferative activity of the di-2-pyridylketone thiosemicarbazone (DpT) series of Fe chelators was due to their ability to induce Fe depletion and form redox-active Fe complexes (Richardson, D. R.; et al. J. Med. Chem. 2006, 49, 6510-6521). We now examine the role of aromatic substituents on the antiproliferative and redox activity of novel DpT analogues, namely, the 2-benzoylpyridine thiosemicarbazone (BpT) and 2-(3-nitrobenzoyl)pyridine thiosemicarbazone (NBpT) series. Both series exhibited selective antiproliferative effects, with the majority having greater antineoplastic activity than their DpT homologues. This makes the BpT chelators the most active anticancer agents developed within our laboratory. The BpT series Fe complexes exhibit lower redox potentials than their corresponding DpT and NBpT complexes, highlighting their enhanced redox activity. The increased ability of BpT-Fe complexes to catalyze ascorbate oxidation and benzoate hydroxylation, relative to their DpT and NBpT analogues, suggested that redox cycling plays an important role in their antiproliferative activity.
11β-Alkyl-Δ9-19-Nortestosterone Derivatives:  High-Affinity Ligands and Potent Partial Agonists of the Androgen Receptor (2004)

We report the synthesis of novel steroidal androgen receptor ligands comprising 11beta-alkyl-Delta(9)-derivatives of 19-nortestosterone. These compounds are structurally related to the antiprogestin, antiglucocorticoid, and antiandrogen drug mifepristone (RU486). Nortestosterone analogues bearing 11beta-octyl and 11beta-decyl side-chains bind tightly to recombinant AR protein (IC(50) = 6.6 nM and IC(50) = 0.8 nM), block AR dimerization, exhibit activity against LNCaP prostate cancer cells, and comprise partial AR agonists with low antiglucocorticoid activity.
Perfil dels joves d'origen estranger a Catalunya (2010)

We report on the thermoelectric (TE) performance of intrinsic n-type AgBiSe2, a Pb-free material with more earth-abundant and cheaper elements than intrinsic p-type homologous AgSbTe2. Pb doping changes n-type AgBiSe2 to p-type but leads to poor electrical transport properties. Nb doping enhances the TE properties of n-type AgBiSe2 by increasing the carrier concentration. As a result of the intrinsically low thermal conductivity (0.7 W m(-1) K(-1)), low electrical resistivity (5.2 mΩ cm), and high absolute Seebeck coefficient (-218 μV/K), the TE figure of merit (ZT) at 773 K is significantly increased from 0.5 for solid-state-synthesized pristine AgBiSe2 to 1 for Ag0.96Nb0.04BiSe2, which makes it a promising n-type candidate for medium-temperature TE applications.
Chronic recurrent dehydration associated with periodic water intake exacerbates hypertension and promotes renal damage in male spontaneously hypertensive rats (2016)

Epidemiological evidence links recurrent dehydration associated with periodic water intake with chronic kidney disease (CKD). However, minimal attention has been paid to the long-term impact of periodic water intake on the progression of CKD and underlying mechanisms involved. Therefore we investigated the chronic effects of recurrent dehydration associated with periodic water restriction on arterial pressure and kidney function and morphology in male spontaneously hypertensive rats (SHR). Arterial pressure increased and glomerular filtration rate decreased in water-restricted SHR. This was observed in association with cyclic changes in urine osmolarity, indicative of recurrent dehydration. Additionally, water-restricted SHR demonstrated greater renal fibrosis and an imbalance in favour of pro-inflammatory cytokine-producing renal T cells compared to their control counterparts. Furthermore, urinary NGAL levels were greater in water-restricted than control SHR. Taken together, our results provide significant evidence that recurrent dehydration associated with chronic periodic drinking hastens the progression of CKD and hypertension, and suggest a potential role for repetitive bouts of acute renal injury driving renal inflammatory processes in this setting. Further studies are required to elucidate the specific pathways that drive the progression of recurrent dehydration-induced kidney disease.
Molecular structure of N,N-dimethylformamide from gas-phase electron diffraction (1993)

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMolecular structure of N,N-dimethylformamide from gas-phase electron diffractionGyorgy Schultz and Istvan HargittaiCite this: J. Phys. Chem. 1993, 97, 19, 4966–4969Publication Date (Print):May 1, 1993Publication History Published online1 May 2002Published inissue 1 May 1993https://pubs.acs.org/doi/10.1021/j100121a018https://doi.org/10.1021/j100121a018research-articleACS PublicationsRequest reuse permissionsArticle Views611Altmetric-Citations76LEARN 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 InRedditEmail Other access optionsSupporting Info (1)»Supporting Information Supporting Information Get e-Alerts
Cyclic enediynes: relationship between ring size, alkyne carbon distance, and cyclization barrier (1998)

This work presents the first detailed study on a series of cyclic hydrocarbon enediynes showing that the cyclization barrier depends upon the ground state energy differences of the biradical products, and that pure density functional methods can be used reliably to estimate the activation enthalpies of the Bergman reaction.
Differences in Tau and Apolipoprotein E Polymorphism Frequencies in Sporadic Frontotemporal Lobar Degeneration Syndromes (2002)

Clinical subtypes of FTLD have different tau and APOE genotype frequencies, suggesting these genes may influence the clinical presentation. Further studies should be performed to confirm this finding and to see if the pathologic phenotypes are also associated with different tau and APOE genotype frequencies.
Targeting Bcl-2 Related Proteins in Cancer Therapy (2003)

The BCL-2 family proteins are attractive targets for drug design. As pivotal regulators of apoptotic cell death, the logic of manipulating BCL-2 functions for anti-tumor effects is perhaps the strongest for any of the molecular targets proposed for cancer therapeutics. Moreover, elevated levels of anti-apoptotic proteins have been demonstrated in virtually every type of human cancer. BCL2-specific antisense oligonucleotides have shown broad anti-cancer activities in pre-clinical models and are currently in several phase III trials. Rational drug design to manipulate the functions of these proteins has been hampered by the lack of a clear understanding of biochemical or molecular functions. Initial efforts have been centered on disrupting protein-protein interactions within the BCL-2 homology (BH) family. Substantial progress in this task has been made using molecular modeling and drug leads.
Ameliorative effects of Withania somnifera, Azadirachta indica, Tinospora cordifolia and E care Se herbal preparations on chicken infectious anaemia virus induced haematological changes in chicks and their live body weights (2013)

The present study was performed to evaluate the potential of four herbal preparations namely Withania somnifera, Tinospora cordifolia, Azadirachta indica and E Care Se Herbal against the haematological effects of chicken infectious anaemia virus (CIAV) in chicks and their live body weight gains. Briefly, six experimental groups (A to F), containing fifteen chicks each, were treated with herbal preparations separately from day old age. The chicks of Groups A to D were fed with W. somnifera (1% pure extract), T. cordifolia (1% pure extract), A. indica (0.2% pure extract) and E Care Se Herbal (0.1% in drinking water), respectively, while groups E and F were kept as virus positive and control group, respectively. Groups A to E were given infection with 40 times 50% chicken infectious dose (CID50) of CIAV A strain intra-muscularly on 14th day of age. Haematological parameters and body weight of the chicks of all the groups were recorded at weekly intervals for upto 10 weeks. The chicks of herbal treatment groups (A-D) showed significant improvement in their mean body weight gain and haematological indices viz., packed cell volume, haemoglobin level, total white blood cell, red blood cell and percentage lymphocyte counts, when compared with the virus infected group (E). In conclusion, the prophylactic/therapeutic application of these herbal preparations is suggested to combat depressed haematological parameters and stunted growth in chicks during CIAV infection. Further explorative studies would strengthen the potential role of herbs against this economically important avian pathogen causing huge economic losses to poultry farmers.
Layered Polyelectrolyte Films as Selective, Ultrathin Barriers for Anion Transport (2000)

Jeremy J. Harris, Jacqueline L. Stair, and Merlin L. Bruening, 'Layered Polyelectrolyte Films as Selective, Ultrathin Barriers for Anion Transport', Chemistry of Materials, Vol. 12 (7): 1941-1946, June 2000, doi: http://pubs.acs.org/doi/pdf/10.1021/cm0001004.
Phenotypic and functional characterization of T-BAM (CD40 ligand)+ T- cell non-Hodgkin's lymphoma (1994)

The precise mechanisms regulating T-helper function have been intensively investigated. We and others have recently identified a new T-cell-B-cell-activating molecule called T-BAM that directs B-cell differentiation by interacting with the CD40 molecule on B cells. Using a specific monoclonal antibody against T-BAM (5C8), we have previously shown that T-BAM expressing T cells are predominantly CD4+CD8- and in normal lymphoid tissue have a unique distribution. However, no information has been obtained regarding the phenotype and functional properties of human neoplastic T cells. Therefore, we investigated T- BAM expression immunohistochemically in 87 well-characterized T-cell non-Hodgkin's lymphomas and lymphoid leukemias (LL). We found that 21/81 neoplasms expressed detectable T-BAM and these positive tumors belong almost exclusively to the CD4+CD8- subtype. In addition, to determine whether T-BAM expression could be induced on T-BAM-LL cells, we activated T-BAM-LLs in vitro and showed that T-BAM could be upregulated only in CD4+CD8- tumors. Our studies clearly show that T- BAM is constitutively expressed in a large number of T-cell neoplasms with a relative mature phenotype (CD4+CD8-) and that only CD4+ neoplastic T cells can be induced in vitro to express this molecule. Additional studies are necessary to identify the biologic significance of T-BAM expression and its potential and clinical implications.
Covalent Grafting of Glassy Carbon Electrodes with Diaryliodonium Salts:  New Aspects (2007)

The applicability and versatility of the recently communicated procedure for the grafting of conducting carbon substrates by diaryliodonium salts is expanded. We have found that several types of organic arylic layers can be formed on the carbon surface and that the chemical functionalities of the thus formed layers can be varied extensively over electron withdrawing (for example, -NO2) to electron donating (for example, -OMe) groups. A comparative study involving the grafting of aryldiazonium salts reveals that, despite the two approaches being similar, iodonium salts exhibit spontaneous grafting to a significantly lower extent. Nevertheless, the grafted layer becomes less accessible to proton transport as visualized from a greater reluctance toward the reduction of surface-confined nitro groups to amino groups in acidic medium. Employment of unsymmetrical iodonium salts opens up the interesting possibility of forming organic films consisting of a mixture of two different aryl groups. Alternatively, such composite layers may be prepared by selecting iodonium and diazonium salts with comparable reduction properties. Analysis of the surfaces is carried out by means of cyclic voltammetry, X-ray photoelectron spectroscopy, and ToF-SIMS (time-of-flight secondary-ion mass spectrometry). The ToF-SIMS analysis primarily serves to provide unambiguous evidence for the covalent attachment of the organic layers to the surface.
Block copolymer patterns and templates (2006)

This review describes the chemical and physical aspects of patternable block copolymers and their use for nanostructure fabrication. The patternability of block copolymers results from their ability to self-assemble into microdomains and the manipulation of these patterns by a variety of physical and chemical means. Procedures for achieving long-range lateral order, as well as orientation order of microdomain patterns, are discussed. The level of control that these strategies afford has enabled block copolymers to be used as templates for fabricating a variety of nanostructures.
Dose‐dependent Induction of Cytochrome P450 (CYP) 3A4 and Activation of Pregnane X Receptor by Topiramate (2003)

The observed induction of CYP3A4 by TPM, especially at the higher concentrations, provides a potential mechanistic explanation of the reported increase in the ethinyl estradiol clearance by TPM. It also is suggestive of other potential interactions when high-dose TPM therapy is used.
Light‐Emitting Silicon Nanocrystals from Laser Pyrolysis (2003)

Abstract For Abstract see ChemInform Abstract in Full Text.
Diagnostic value of combing TG,TGAb and cervical ultrasonic examination in the recurrence or metastasis lesion of differentiated thyroid carcinoma after treatment (2012)

Objective To study the clinical value of thyroglobulin(TG),antithyroglobulin antibody(TGAb)combined ultrasonic examination(US)in the diagnosis of recurrence or metastatic lesion of differentiated thyroid carcinoma(DTC).Methods 64 patients with DTC after surgical treatment and 131I radiotherapy were applied with 131I again,serum TG and TGAb levels and cervical ultrasonic examination were performed before 131I radiotherapy,and 131I whole body SPECT scan(WBS)were performed a week later followed 131I radiotherapy.Rusults In 64 patients,the sensitivity of TG and US in diagnosis of DTC recurrence or metastatic lesion were 76.9% and 79%,the specificity were 66.7% and 58%;and the accuracy were 75% and 75%,respectively.The total sensitivity,total specificity and total accuracy of combination TG with US were 96.8%,71.4% and 92.1%,respectively.Among 12 cases of patients with false negative for TG,there were 10 patients with TGAb≥100 IU/ml.For the patients with TGAb≥100 IU/ml,the diagnostic sensitivity,specificity and accuracy of TG were significantly diminished,contrasted to patients with TGAb100 IU/ml.The results of Logistic regression analysis showed:the WBS positive risk of the patients in the TG positive group was 8.591 times higher than the negative group,and the US positive risk was 6.953 times.Conclusions The combination TG with US could improve the sensitivity,specificity,and accuracy of diagnosis in DTC recurrence or metastatic lesion.The level of TGAb should be detected in the process of using TG as the monitor index of DTC recurrence or metastatic lesion after treatment.