bluuebunny/crossref_metadata_2025_split huggingface dataset:
Electronic and physicochemical properties of selected nitrofurans: A theoretical study
Authors: Soriano‐Correa Catalina , Raya Angélica , Sánchez‐Ruiz Juan F. , Esquivel Rodolfo O. 
Published: May 2005

AbstractA relationship between the chemical structure and antibacterial activity of nitrofurans is not still completely elucidated; however, from a therapeutics point of view it has been observed that the position of the nitro group is a relevant feature for them to show antibacterial activity. In this work, we performed an ab initio study of some selected nitrofurans at the Hartree‐Fock, second‐order Møller‐Plesset, and Density Functional levels of theory with the purpose of obtaining several electronic structural and physicochemical properties of nitrofurans. The relative acidity of the azomethine group of nitrofurans was analyzed through the deprotonation energy. The results reveal that the less acidic molecules possess antibacterial activity. The bond order analysis suggests that the activity of the nitrofurans could be affected by the electroattracting properties of the substituent. An atomic charge and electrostatic potential analysis showed that the azomethine group, the nitro group, and the furenic ring are influenced by the substituent electronegativity. Finally, a structural analysis showed that the nitro group is coplanar with respect to the furenic ring. The present study reveals that the analyzed physicochemical and structural properties may be related to the antibacterial activity of these nitrofuran‐type compounds. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Quantum stochastic modeling energy transfer and effect of rotational and V‐T relaxation on multiphoton excitation and dissociation for CF3Br molecules
Authors: Glushkov Alexander V. , Malinovskaya Svetlana V. , Shpinareva Iryna M. , Kozlovskaya Valya P. , Gura Vlad I. 
Published: May 2005

AbstractA stochastic kinetic approach was used to calculate the integral parameters of the multiphoton excitation (dissociation) and relaxation of molecules CF3Br in the buffer gas (N2). A process of excitation into continuum is described within the generalized kinetical equations model to account for stochastization of the vibrational motion. The multiphoton dissociation yield and absorbed energy for molecules of 12CF3Br and 13CF3Br were calculated. A dependence of the absorbed energy and dissociation yield on pressure p = p(N2) + p(CF3Br) were determined for a number of lines of the CO2 laser (1048.66, 1043.16, 1035.47 cm−1). It is shown that the dissociation yield is mainly defined by the influence of the rotational relaxation in the pressure interval p < 50–100 Torr and here the V‐T relaxation is not significant. Above 200 Torr the dissociation yield was determined by the concurrence of two processes: the V‐T relaxation and process of involving the molecules from the lowest levels. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
MQDO study of photoionization cross‐sections for carbon monoxide
Authors: Velasco A. M. , Martín I. , Lavín C. 
Published: May 2005

AbstractThe photoionization of carbon monoxide from its ground state was studied theoretically. Partial photoionization cross sections were calculated up to a photon energy of 50 eV for the different Rydberg series that constitute the ionization channels of CO from its ground state. These values conform fairly well to the experimental ones found in the literature, in particular near the threshold region and at large photon energies. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Molecular quantum defect orbital (MQDO) calculation of the photoionization of CF3X (X=Br,I): Study of ligand substitution effects
Authors: Martín I. , Mayor E. , Velasco A. M. 
Published: May 2005

AbstractPhotoionization cross sections of CF3Br and CF3I were calculated with the molecular‐adapted quantum defect orbital (MQDO) approach. The partial cross sections corresponding to the different Rydberg series that constitute the ionization channels of both molecules from their ground states are reported. Good agreement with experiment was found. An analysis of the results reveals that the cross section profiles are largely independent of the nature of the ligands. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Transmissivity and degeneracy of quasi‐energies
Authors: Lefebvre R. 
Published: May 2005

AbstractWe examine the transmissivity through a triple barrier of a particle interacting with an oscillating field. This study is motivated by the well‐documented coherence suppression of tunneling in a double well under the effect of such a field. Since the work of Hänggi and colleagues, it is known that localization of the particle in one of the wells can be correlated with a degeneracy of two quasi‐energies of Floquet theory. When the quasi‐energies are complex, we can at least produce an equality of their real parts. Since the particle meets a double‐well potential on its way, one may expect some effect on the transmission. It is found that there is effectively some significant reduction in the integrated transmission probabilities in the neighborhood of the energy crossing. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Cooperative laser–electron–nuclear processes: QED calculation of a spectrum of electron–nuclear γ‐transitions of a nucleus in the neutral atom
Authors: Malinovskaya Svetlana V. 
Published: May 2005

AbstractA consistent quantum electrodynamics (QED) perturbation theory approach is applied to the calculation of the electron–nuclear γ‐transition spectra of the nucleus in the neutral atom. Satellite intensities are defined in the relativistic version of the energy approach (S‐matrix formalism). The nuclear transitions in the isotopes of Ne21 with energy 6 MeV and Ca41 with energy 3 MeV are considered. The results of the calculations of the relative satellite intensities for different transitions in the neutral atoms Ne, Ca are presented. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
CH(X2∏, a4∑−) … OH2 and CH2(X̃3B1, ã1A1) … OH2 interactions. A first principles investigation
Authors: Tzeli Demeter , Mavridis Aristides 
Published: May 2005

AbstractWe have investigated the interaction of the methylidene, CH(X2∏, a4∑−) and methylene, CH2(X̃3B1, ã1A1) with H2O, employing the (P)MPn (n = 2, 4) techniques in conjunction with the sequence of correlation consistent basis sets aug‐cc‐pVxZ, x = 2, 3, and 4. For the CH … OH2 system, we have located four minima (m) and three transition states (ts) and for the CH2 … OH2, five minima and four transition states. All our results have been corrected for zero‐point energy (ZPE) and basis set superposition errors (BSSE), while for the most important m_ structures, we report complete basis set (CBS) interaction limits. We also report fully optimized geometries, harmonic frequencies, dipole moments, Mulliken charges, and potential energy curves. The highest CH(X2∏) … OH2 (m1_2∏) and CH2(ã1A1) … OH2 (m1_1A1) interactions are the result of electron transfer from the oxygen atom to the empty pπ orbitals of CH(X2∏) and CH2(ã1A1), respectively (ylide‐like structures). At the (P)MP4/AQZ//MP2/ATZ level, including ZPE, BSSE, and CBS extrapolation, we obtain ΔE0(BSSE)+CBS = −9.36 kcal/mol at rC … O = 1.752 Å, and −9.73 kcal/mol at rC … O = 1.741 Å for the m1_2∏ and m1_1A1, respectively. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Measurements on a wind turbine wake: 3D effects and bluff body vortex shedding
Authors: Medici D. , Alfredsson P. H. 
Published: May 2005

AbstractThe velocity field in the wake of a two‐bladed wind turbine model (diameter 180 mm) has been studied under different conditions using a two‐component hot wire. All three velocity components were measured both for the turbine rotor normal to the oncoming flow as well as with the turbine inclined to the freestream direction (the yaw angle was varied from 0° to 20°). The measurements showed, as expected, a wake rotation in the opposite direction to that of the turbine. A yawed turbine is found to clearly deflect the wake flow to the side, showing the potential of controlling the wake by yawing the turbine. An unexpected feature of the flow was that spectra from the time signals showed the appearance of a low‐frequency fluctuation both in the wake and in the flow outside the wake. This fluctuation was found both with and without freestream turbulence and also with a yawed turbine. The frequency expressed as a Strouhal number was shown to be independent of the freestream velocity or turbulence level, but the low frequency was only observed when the tip speed ratio (or equivalently the drag coefficient) was high. The shedding frequency changed also with the yaw angle. This is in agreement with the idea that the turbine sheds structures as a bluff body. The phenomenon, noticeable in all the velocity components, was further investigated using two‐point cross‐correlations of the velocity signals. Copyright © 2005 John Wiley & Sons, Ltd.
Antimicrobial prophylaxis in biliary surgery
Authors: Gunn A. A. 
Published: May 2005

AbstractInfection is a problem in biliary surgery and precautions should be taken to reduce this. A policy for the prophylactic use of antibiotics is essential. Patients who are at risk should be identified by assessment of clinical parameters and/or by duodenal intubation and immediate plating of the bile specimen. The antibiotic should be carefully chosen after consultation with the bacteriology department. Prospective collection of data should begin with specimens of gallbladder wall, bile, and a stone sent for both aerobic and anaerobic culture. The selected antibiotic should be started preoperatively.
Use of intraoperative ultrasonography to localize islet cell tumors
Authors: Zeiger Martha A. , Shawker Thomas H. , Norton Jeffrey A. 
Published: May 2005

AbstractBecause approximately 50% of insulinomas and a similar proportion of gastrinomas are not evident on preoperative imaging studies, precise intraoperative localization of these small tumors is imperative. Recently the use of high‐resolution real‐time B‐mode ultrasonography has dramatically facilitated the operative detection of pancreatic islet cell tumors. The tumor appears sonolucent compared to the more echo‐dense surrounding pancreas. This operative technique has been especially useful in patients with insulinoma because these tumors are generally located within the pancreas. In fact, it is so helpful during explorations for insulinoma some suggest that extensive preoperative localization studies are no longer indicated—that the patient can simply be explored with intraoperative ultrasonography (IOUS). It has not been as useful for gastrinomas because of their common extrapancreatic location. Accumulating evidence suggests that IOUS is an effective tool to aid in the operative localization and resection of pancreatic islet cell tumors. Not only can it precisely localize the tumor, it can accurately document the relation of the tumor to other vital pancreatic structures including ducts, veins, and arteries.
Class 1 Reversibly Glycosylated Polypeptides Are Plasmodesmal-Associated Proteins Delivered to Plasmodesmata via the Golgi Apparatus
Authors: Sagi Guy , Katz Aviva , Guenoune-Gelbart Dana , Epel Bernard L. 
Published: May 2005

AbstractSE-WAP41, a salt-extractable 41-kD wall-associated protein that is associated with walls of etiolated maize (Zea mays) seedlings and is recognized by an antiserum previously reported to label plasmodesmata and the Golgi, was cloned, sequenced, and found to be a class 1 reversibly glycosylated polypeptide (C1RGP). Protein gel blot analysis of cell fractions with an antiserum against recombinant SE-WAP41 showed it to be enriched in the wall fraction. RNA gel blot analysis along the mesocotyl developmental axis and during deetiolation demonstrates that high SE-WAP41 transcript levels correlate spatially and temporally with primary and secondary plasmodesmata (Pd) formation. All four of the Arabidopsis thaliana C1RGP proteins, when fused to green fluorescent protein (GFP) and transiently expressed in tobacco (Nicotiana tabacum) epidermal cells, display fluorescence patterns indicating they are Golgi- and plasmodesmal-associated proteins. Localization to the Golgi apparatus was verified by colocalization of transiently expressed AtRGP2 fused to cyan fluorescence protein together with a known Golgi marker, Golgi Nucleotide Sugar Transporter 1 fused to yellow fluorescent protein (GONST1:YFP). In transgenic tobacco, AtRGP2:GFP fluorescence is punctate, is present only in contact walls between cells, and colocalizes with aniline blue–stained callose present around Pd. In plasmolyzed cells, AtRGP2:GFP remains wall embedded, whereas GONST1:YFP cannot be found embedded in cell walls. This result implies that the targeting to Pd is not due to a default pathway for Golgi-localized fusion proteins but is specific to C1RGPs. Treatment with the Golgi disrupting drug Brefeldin A inhibits Pd labeling by AtRGP2:GFP. Integrating these data, we conclude that C1RGPs are plasmodesmal-associated proteins delivered to plasmodesmata via the Golgi apparatus.
Localization of the Microtubule End Binding Protein EB1 Reveals Alternative Pathways of Spindle Development in Arabidopsis Suspension Cells
Authors: Chan Jordi , Calder Grant , Fox Samantha , Lloyd Clive 
Published: May 2005

AbstractIn a previous study on Arabidopsis thaliana suspension cells transiently infected with the microtubule end binding protein AtEB1a–green fluorescent protein (GFP), we reported that interphase microtubules grow from multiple sites dispersed over the cortex, with plus ends forming the characteristic comet-like pattern. In this study, AtEB1a-GFP was used to study the transitions of microtubule arrays throughout the division cycle of cells lacking a defined centrosome. During division, the dispersed origin of microtubules was replaced by a more focused pattern with the plus end comets growing away from sites associated with the nuclear periphery. The mitotic spindle then evolved in two quite distinct ways depending on the presence or absence of the preprophase band (PPB): the cells displaying outside-in as well as inside-out mitotic pathways. In those cells possessing a PPB, the fusion protein labeled material at the nuclear periphery that segregated into two polar caps, perpendicular to the PPB, before nuclear envelope breakdown (NEBD). These polar caps then marked the spindle poles upon NEBD. However, in the population of cells without PPBs, there was no prepolarization of material at the nuclear envelope before NEBD, and the bipolar spindle only emerged clearly after NEBD. Such cells had variable spindle orientations and enhanced phragmoplast mobility, suggesting that the PPB is involved in a polarization event that promotes early spindle pole morphogenesis and subsequent positional stability during division. Astral-like microtubules are not usually prominent in plant cells, but they are clearly seen in these Arabidopsis cells, and we hypothesize that they may be involved in orienting the division plane, particularly where the plane is not determined before division.
Negative feedback regulation of T helper type 1 (Th1)/Th2 cytokine balance via dendritic cell and natural killer T cell interactions
Authors: Minami Keita , Yanagawa Yoshiki , Iwabuchi Kazuya , Shinohara Nobuo , Harabayashi Toru , Nonomura Katsuya , Onoé Kazunori 
Published: May 2005

AbstractThe ability of extracellular stimuli to modulate dendritic cell (DC) activation of natural killer T (NKT) cells was not well understood. We investigated the effects of the T helper type 1 (Th1)/Th2-cytokine environment on DC induction of NKT cell-mediated cytokine production in mice. Pretreatment of myeloid DCs with Th1 or Th2 cytokines, interleukin (IL)-4 or interferon (IFN)-γ, led to the enhanced production of reciprocal cytokines by NKT cells (eg, IL-4 pretreatment led to the enhanced production of Th1 cytokines) in vitro and in vivo. Thus, the recognition of Th1 or Th2 cytokines by DCs acts as a negative feedback loop to maintain Th1/Th2-cytokine balance via NKT cell functions. Using these data, we manipulated cytokine levels and innate cytolytic activity in vivo to increase an antitumor response. This is the first description of a novel regulation system governing Th1/Th2 cytokine balance involving DCs and NKT cells. (Blood. 2005;106:1685-1693)
Effective induction of naive and recall T-cell responses by targeting antigen to human dendritic cells via a humanized anti–DC-SIGN antibody
Authors: Tacken Paul J. , de Vries I. Jolanda M. , Gijzen Karlijn , Joosten Ben , Wu Dayang , Rother Russell P. , Faas Susan J. , Punt Cornelis J. A. , Torensma Ruurd , Adema Gosse J. , Figdor Carl G. 
Published: May 2005

AbstractCurrent dendritic cell (DC)–based vaccines are based on ex vivo–generated autologous DCs loaded with antigen prior to readministration into patients. A more direct and less laborious strategy is to target antigens to DCs in vivo via specific surface receptors. Therefore, we developed a humanized antibody, hD1V1G2/G4 (hD1), directed against the C-type lectin DC-specific intercellular adhesion molecule 3–grabbing nonintegrin (DC-SIGN) to explore its capacity to serve as a target receptor for vaccination purposes. hD1 was cross-linked to a model antigen, keyhole limpet hemocyanin (KLH). We observed that the chimeric antibody-protein complex (hD1-KLH) bound specifically to DC-SIGN and was rapidly internalized and translocated to the lysosomal compartment. To determine the targeting efficiency of hD1-KLH, monocyte-derived DCs and peripheral blood lymphocytes (PBLs) were obtained from patients who had previously been vaccinated with KLH-pulsed DCs. Autologous DCs pulsed with hD1-KLH induced proliferation of patient PBLs at a 100-fold lower concentration than KLH-pulsed DCs. In addition, hD1-KLH–targeted DCs induced proliferation of naive T cells recognizing KLH epitopes in the context of major histocompatibility complex (MHC) classes I and II. We conclude that antibody-mediated targeting of antigen to DCs via DC-SIGN effectively induces antigen-specific naive as well as recall T-cell responses. This identifies DC-SIGN as a promising target molecule for DC-based vaccination strategies.
IL-3 is a potential inhibitor of osteoblast differentiation in multiple myeloma
Authors: Ehrlich Lori A. , Chung Ho Yeon , Ghobrial Irene , Choi Sun Jin , Morandi Francesca , Colla Simona , Rizzoli Vittorio , Roodman G. David , Giuliani Nicola 
Published: May 2005

AbstractBone destruction in multiple myeloma is characterized both by markedly increased osteoclastic bone destruction and severely impaired osteoblast activity. We reported that interleukin-3 (IL-3) levels are increased in bone marrow plasma of myeloma patients compared with healthy controls and that IL-3 stimulates osteoclast formation. However, the effects of IL-3 on osteoblasts are unknown. Therefore, to determine if IL-3 inhibits osteoblast growth and differentiation, we treated primary mouse and human marrow stromal cells with IL-3 and assessed osteoblast differentiation. IL-3 inhibited basal and bone morphogenic protein-2 (BMP-2)-stimulated osteoblast formation in a dose-dependent manner without affecting cell growth. Importantly, marrow plasma from patients with high IL-3 levels inhibited osteoblast differentiation, which could be blocked by anti-IL-3. However, IL-3 did not inhibit osteoblast differentiation of osteoblastlike cell lines. In contrast, IL-3 increased the number of CD45+ hematopoietic cells in stromal-cell cultures. Depletion of the CD45+ cells abolished the inhibitory effects of IL-3 on osteoblasts, and reconstitution of the cultures with CD45+ cells restored the capacity of IL-3 to inhibit osteoblast differentiation. These data suggest that IL-3 plays a dual role in the bone destructive process in myeloma by both stimulating osteoclasts and indirectly inhibiting osteoblast formation. (Blood. 2005;106:1407-1414)
Paramagnetic artifact and safety criteria for human brain mapping
Authors: Seiyama Akitoshi , Seki Junji , Iwamoto Mari , Yanagida Toshio 
Published: May 2005

Abstract
Biological effects of magnetic field and their safety criteria, especially effects of gradient magnetic field on the cerebral and pulmonary circulation during functional brain mapping are still unclear. Here we estimated that magnetically induced artifacts for the blood oxygenation level- and flow- based functional magnetic resonance imaging are less than 0.1%, and disturbance in the pulmonary circulation is less than 1.3% even if the field strength of magnetic resonance system is risen up to 10 tesla. These paramagnetic effects are considered to be small and harmless during human brain mapping.
TP53-binding protein variants and breast cancer risk: a case-control study
Authors: Frank Bernd , Hemminki Kari , Bermejo Justo Lorenzo , Klaes Rüdiger , Bugert Peter , Wappenschmidt Barbara , Schmutzler Rita K , Burwinkel Barbara 
Published: May 2005

Abstract
Introduction
The TP53-binding protein (53BP1) has been shown to influence TP53-mediated transcriptional activation, thus playing a pivotal role in DNA damage signalling. Genetic aberrations in TP53 and in ATM and CHEK2 predispose to cancer. We have therefore examined the effects of 53BP1 single nucleotide polymorphisms (D353E, G412S, and K1136Q) and the novel 53BP1 6bp deletion (1347_1352delTATCCC) on breast cancer risk.

Methods
Allelic discrimination was performed to investigate the frequencies of 53BP1 D353E, G412S, and K1136Q and of 1347_1352delTATCCC in 353 patients with breast cancer and 960 control individuals.

Results
No significant association of 53BP1 D353E, G412S, or K1136Q with breast cancer risk was detected. 53BP1 1347_1352delTATCCC, leading to the loss of an isoleucine and a proline residue, showed a nonsignificant inverse association with breast cancer risk (odds ratio = 0.61, 95% confidence interval = 0.22 to 1.68, P = 0.34).

Conclusion
The lack of association casts doubt on the putative effects of D353E, G412S, and K1136Q on breast cancer risk. Investigating a larger study cohort might elucidate the influence of the 6bp deletion 1347_1352delTATCCC. Studying the functional effect and the impact of this variant on the risk of other cancers may be revealing.
Strain-Dependent Influences on the Hypothalamo-Pituitary-Adrenal Axis Profoundly Affect the 7B2 and PC2 Null Phenotypes
Authors: Peinado Juan R. , Laurent Virginie , Lee Sang-Nam , Peng Bonnie W. , Pintar John E. , Steiner Donald F. , Lindberg Iris 
Published: May 2005

AbstractTwo null mouse models have previously been created to study the role of the prohormone convertase (PC2) and its helper protein 7B2; unexpectedly, the phenotypes of these two nulls differ profoundly, with the 7B2 but not the PC2 null dying at 5 wk. The genetic backgrounds of these two models differ, with the 7B2 null in a 129/SvEv (129) background and the PC2 null in a mixed C57BL/N6:129/SvEv (B6:129) background. Because background can contribute greatly to phenotype, we have here examined strain influence on the hypothalamo-pituitary-adrenal (HPA) axis and glucose levels in wild-type, 7B2 null, and PC2 null mice. Wild-type B6 and 129 mice differed in basal corticosterone and glucose levels. When 7B2 nulls were transferred onto the B6 background, they survived and showed greatly decreased circulating corticosterone and increased blood glucose levels, most likely due to the comparatively higher adrenal resistance of the B6 strain to ACTH stimulation. Circulating ACTH levels were increased over wild-type in the B6 7B2 null but did not reach levels as high as the 129 7B2 null. Conversely, when the mixed-strain PC2 nulls were bred into the 129 background at the N6 generation, they began to exhibit the Cushing’s-like phenotype characteristic of 129 7B2 null mice and died before 6 wk of age. Taken together, these results indicate that background effects are critical because they increase the phenotypic differences between the 7B2 and PC2 nulls and play a life-or-death role in the ACTH hypersecretion syndrome present in both 129 nulls.