bluuebunny/crossref_metadata_2025_split huggingface dataset:
A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 method
Authors: Wei Zi‐Zhang , Li Bu‐Tong , Zhang Hong‐Xing , Sun Chia‐Chung , Han Ke‐Li 
Published: December 2006

AbstractUsing the complete active space self‐consistent field method with a large atomic natural orbital basis set, 10, 13, and 9 electronic states of the OClO radical, OClO+ cation, and OClO− anion were calculated, respectively. Taking the further correlation effects into account, the second‐order perturbation (CASPT2) calculations were carried out for the energetic calibration. The photoelectron spectroscopy of the OClO radical and OClO− anion were extensively studied in the both case of the adiabatic and vertical ionization energies. The calculated results presented the relatively complete assignment of the photoelectron bands of the experiments for OClO and its anion. Furthermore, the Rydberg states of the OClO radical were investigated by using multiconfigurational CASPT2 (MS‐CASPT2) theory under the basis set of large atomic natural orbital functions augmented with an adapted 1s1p1d Rydberg functions that have specially been built for this study. Sixteen Rydberg states were obtained and the results were consistent with the experimental results. © 2006 Wiley Periodicals, Inc. J Comput Chem 28: 467–477, 2007
Support vector machine based training of multilayer feedforward neural networks as optimized by particle swarm algorithm: Application in QSAR studies of bioactivity of organic compounds
Authors: Lin Wei‐Qi , Jiang Jian‐Hui , Zhou Yan‐Ping , Wu Hai‐Long , Shen Guo‐Li , Yu Ru‐Qin 
Published: December 2006

AbstractMultilayer feedforward neural networks (MLFNNs) are important modeling techniques widely used in QSAR studies for their ability to represent nonlinear relationships between descriptors and activity. However, the problems of overfitting and premature convergence to local optima still pose great challenges in the practice of MLFNNs. To circumvent these problems, a support vector machine (SVM) based training algorithm for MLFNNs has been developed with the incorporation of particle swarm optimization (PSO). The introduction of the SVM based training mechanism imparts the developed algorithm with inherent capacity for combating the overfitting problem. Moreover, with the implementation of PSO for searching the optimal network weights, the SVM based learning algorithm shows relatively high efficiency in converging to the optima. The proposed algorithm has been evaluated using the Hansch data set. Application to QSAR studies of the activity of COX‐2 inhibitors is also demonstrated. The results reveal that this technique provides superior performance to backpropagation (BP) and PSO training neural networks. © 2006 Wiley Periodicals, Inc. J Comput Chem 28: 519–527, 2007
Gradient tabu search
Authors: Stepanenko Svetlana , Engels Bernd 
Published: December 2006

AbstractThis paper presents a modification of the tabu search called gradient tabu search (GTS). It uses analytical gradients for a fast minimization to the next local minimum and analytical diagonal elements of the Hessian to escape local minima. For an efficient blocking of already visited areas tabu regions and tabu directions are introduced into the tabu list (TL). Trials with various well‐known test functions indicate that the GTS is a very promising approach to determine local and global minima of differentiable functions. Possible application areas could be optimization routines for force field parameters or conformational searches for large molecules. © 2006 Wiley Periodicals, Inc. J Comput Chem 28: 601–611, 2007
Transition of care for hospitalized elderly patients—Development of a discharge checklist for hospitalists
Authors: Halasyamani L. , Kripalani S. , Coleman E. , Schnipper J. , van Walraven C. , Nagamine J. , Torcson P. , Bookwalter T. , Budnitz T. , Manning D. 
Published: December 2006

AbstractBACKGROUNDDischarge from the hospital is a critical transition point in a patient's care. Incomplete handoffs at discharge can lead to adverse events for patients and result in avoidable rehospitalization. Care transitions are especially important for elderly patients and other high‐risk patients who have multiple comorbidities. Standardizing the elements of the discharge process may help to address the gaps in quality and safety that occur when patients transition from the hospital to an outpatient setting.METHODSThe Society of Hospital Medicine's Hospital Quality and Patient Safety committee assembled a panel of care transition researchers, process improvement experts, and hospitalists to review the literature and develop a checklist of processes and elements required for ideal discharge of adult patients. The discharge checklist was presented at the Society of Hospital Medicine's Annual Meeting in April 2005, where it was reviewed and revised by more than 120 practicing hospitalists and hospital‐based nurses, case managers, and pharmacists. The final checklist was endorsed by the Society of Hospital Medicine.RESULTSThe finalized checklist is a comprehensive list of the processes and elements considered necessary for optimal patient handoff at hospital discharge. This checklist focused on medication safety, patient education, and follow‐up plans.CONCLUSIONSThe development of content and process standards for discharge is the first step in improving the handoff of care from the inpatient to the posthospital setting. Refining this checklist for patients with specific diagnoses, in specific age categories, and with specific discharge destinations may further improve information transfer and ultimately affect patient outcomes. Journal of Hospital Medicine 2006;1:354–360. © 2006 Society of Hospital Medicine.
Mitogen‐associated protein kinase‐ and protein kinase A‐dependent regulation of rhodopsin promoter expression in zebrafish rod photoreceptor cells
Authors: Yu Chuan‐Jiang , Gao Yan , Willis Callie L. , Li Ping , Tiano Joseph P. , Nakamura Paul A. , Hyde David R. , Li Lei 
Published: December 2006

AbstractMitogen‐associated protein kinase (MAPK)‐ and protein kinase A (PKA)‐dependent signal transductions play important roles in the regulation of gene expression. Both MAPK and PKA pathways can be activated by light exposure. In this study, we investigated the effect of light on MAPK and PKA signal transduction and their roles in the regulation of rhodopsin promoter expression by using transgenic zebrafish [Tg(rhod::GFP)]. The Tg(rhod::GFP) fish express short half‐life GFP that is under the transcriptional control of the zebrafish rhodopsin promoter and can therefore be used for in vivo studies of rhodopsin gene transcription in live cells. Blue light plays a role in the regulation of rhodopsin promoter expression via an MAPK‐mediated signal transduction cascade. Blue light excites cryptochromes (CRY), which activate the downstream PKC‐dependent MAPK signal pathway. White light, on the other hand, regulates rhodopsin promoter expression via a G‐protein‐coupled cAMP‐dependent PKA pathway. White light promotes dopamine release in the retina, which activates dopamine receptors and the downstream PKA pathway. Blocking MAPK signaling diminishes the blue light‐induced increases in rhodopsin promoter expression, but this treatment has no effect on white light‐mediated rhodopsin promoter expression. Conversely, blocking the PKA pathway diminishes the white light‐induced rhodopsin promoter expression but does not affect rhodopsin promoter expression regulated by blue light. Together, the data suggest that MAPK and PKA regulate rhodopsin transcription through parallel signal transduction pathways. © 2006 Wiley‐Liss, Inc.
Pinocembrin triggers Bax‐dependent mitochondrial apoptosis in colon cancer cells
Authors: Kumar M. A. Suresh , Nair Mangalam , Hema P.S. , Mohan John , Santhoshkumar T.R. 
Published: December 2006

AbstractBioflavanoids are the major pigments in plants with multitude of biological activities including inhibition of proliferation or induction of apoptosis in tumor cells. Eventhough the safety records of most flavanoids are exceptional, its therapeutic use is still in its infancy. We have isolated pinocembrin (5,7‐dihydroxyflavanone) from Alpinia galanga that showed cytotoxicity against a variety of cancer cells including normal lung fibroblasts with relative nontoxicity to human umbilical cord endothelial cells. The compound induced loss of mitochondrial membrane potential with subsequent release of cytochrome c and processing of caspase‐9 and ‐3 in colon cancer cell line HCT 116. Processing of caspase‐8 was minimal. The initial trigger for mitochondrial apoptosis appears to be by the translocation of cytosolic Bax protein to mitochondria. Overexpression of proapoptotic Bax protein sensitized the colon cancer cells to pinocembrin‐induced apoptosis and Bax knockout cells were resistant to pinocembrin‐induced apoptosis. Antiapoptotic protein Bcl‐XL only partially prevented apoptosis induced by this compound. The Bax‐dependent cell death involving classical cytochrome c release and processing of caspase‐9 and ‐3 suggests that pinocembrin is a classical mitochondrial apoptosis inducer. But the failure of Bcl‐XL overexpression to completely prevent apoptosis induced by this compound suggests that pinocembrin is capable of triggering mitochondrial‐independent cell death that needs to be clarified. The existence of cell death upon Bcl‐XL overexpression is a promising feature of this compound that can be exploited against drug resistant forms of cancer cells either alone or in combination with other drugs. © 2006 Wiley‐Liss, Inc.
The presence of BRAF point mutation in adult papillary thyroid carcinomas from atomic bomb survivors correlates with radiation dose
Authors: Takahashi Keiko , Eguchi Hidetaka , Arihiro Koji , Ito Reiko , Koyama Kojiro , Soda Midori , Cologne John , Hayashi Yuzo , Nakata Yoshihiro , Nakachi Kei , Hamatani Kiyohiro 
Published: December 2006

AbstractIn papillary thyroid carcinogenesis, the constitutively activated mitogen‐activated protein (MAP) kinase signaling pathway caused by a genetic alteration such as RET/PTC rearrangement or mutation of RAS and BRAF genes, is thought to be a major early event. Among these, the recently identified BRAFV600E mutation has been found at high frequency in adult patients with papillary thyroid carcinoma (PTC). However, the association between this mutation and radiation exposure in adult PTC is still unknown. In this study, we examined the BRAFV600E mutation in 64 PTCs among adult atomic bomb survivors in Hiroshima, Japan, comprising 17 nonexposed (0 mGy) and 47 exposed patients who developed the carcinoma after the bombing, and assessed the association of BRAFV600E mutation with clinico‐pathological and epidemiological variables. The median radiation dose in PTCs with the BRAFV600E mutation was significantly lower than that without the mutation (18.5 vs.156.9 mGy, Wilcoxon rank‐sum test, P = 0.022). A significant difference was found in the median latency period (years elapsed from atomic bombing to diagnosis) between exposed patients with and without BRAFV600E mutation (29 vs. 21 yr, Wilcoxon rank‐sum test, P = 0.014). These findings were further confirmed by logistic regression analysis with BRAFV600E mutation status as a dependent variable and taking into account possible interactions between the variables. We found that the log‐transformed radiation dose and latency period were independently associated with the BRAFV600E mutation (P = 0.039 and P = 0.010, respectively). These results suggest that involvement of BRAF mutation in thyroid carcinogenesis in exposed people may differ from that in the nonexposed people. © 2006 Wiley‐Liss, Inc.
Angiotensin I‐converting enzyme insertion‐related genotypes and allele are associated with higher susceptibility of endometriosis and leiomyoma
Authors: Hsieh Yao‐Yuan , Lee Cheng‐Chun , Chang Chi‐Chen , Wang Yu‐Kuo , Yeh Lian‐Shun , Lin Chich‐Sheng 
Published: December 2006

AbstractEndometriosis and leiomyoma display features similar to malignancy, requiring neovascularization to proliferation and growth. Altered vascular‐related genes might be related to the development of endometriosis and leiomyoma. Polymorphisms of the angiotensin‐converting enzyme (ACE) insertion/deletion (I/D) genes have been linked with some vascular diseases. This study investigates whether ACE I/D gene polymorphisms could be used as markers of susceptibility in endometriosis and leiomyoma. Women were divided into three groups: (1) endometriosis (n = 125); (2) leiomyoma (n = 120); (3) normal controls (n = 128). Genomic DNA was obtained from peripheral leukocyte. ACE I/D gene polymorphisms in intron 16 were amplified by polymerase chain reaction and restriction fragment length polymorphism (PCR‐RFLP) Genotypes and allelic frequencies in both groups were compared. We observed the genotype distribution and allele frequency of ACE I/D gene polymorphisms in both groups were significantly different. Proportions of ACE*I homozygote/heterozygote/D homozygote in both groups were: (1) 50.4/24/25.6%; (2) 25/23.33/51.67%; (3) 10.2/29.7/60.1%. Proportions of I/D alleles in each group were: (1) 62.4/37.6%; (2) 36.7/63.3%; (3) 25/75%. We concluded that ACE*I/D gene polymorphisms are associated with endometriosis and leiomyoma susceptibilities. ACE*I‐related genotypes and allele are strongly related to the occurrence of endometriosis and moderately related to the occurrence of leiomyoma. Mol. Reprod. Dev. 74: 808–814, 2007. © 2006 Wiley‐Liss, Inc.
Requirement for, and patterns of, pyruvate and glutamine metabolism in the domestic dog oocyte in vitro
Authors: Songsasen N. , Spindler R.E. , Wildt D.E. 
Published: December 2006

AbstractSupplementation of energy substrates to culture medium is essential for resumption and completion of meiosis in vitro for many mammalian species. Objectives were to study the dog oocyte, specifically the influences of pyruvate and glutamine on maturation and the utilization of these two substrates at various developmental stages and incubation times. Ovarian oocytes (n=681) were obtained from spayed bitches and cultured for 48 hr in TCM 199 medium containing various concentrations of pyruvate (0–2.5 mM) and glutamine (0–4 mM) before being assessed for nuclear status. For analyzing metabolic activity, 259 dog oocytes were cultured for 0, 12, 24, 36, or 48 hr, assessed for pyruvate and glutamine metabolism using the hanging drop method and then evaluated for nuclear status. Neither pyruvate nor glutamine had influence (P > 0.05) on oocyte maturation in vitro (IVM). However, both culture interval and meiotic status influenced pyruvate uptake (P < 0.05). Specifically, pyruvate uptake declined as the oocyte progressed from the germinal vesicle (GV) to metaphase II (MII) stage. Glutamine oxidation decreased as culture duration progressed (P < 0.05). In summary, pyruvate or glutamine is not required to promote successful IVM of dog oocytes. But, both substrates are being metabolized, and in patterns different to the domestic cat, another carnivore species. Pyruvate played an important role earlier in the maturational process, and less glutamine was oxidized as the oocyte neared nuclear maturation. These variations emphasize the importance of defining species specificities in carnivores before expecting consistently successful IVM/IVF. Mol. Reprod. Dev. 74: 870–877, 2007. © 2006 Wiley‐Liss, Inc.
The PLAC1 protein localizes to membranous compartments in the apical region of the syncytiotrophoblast
Authors: Fant Michael , Barerra‐Saldana Hugo , Dubinsky William , Poindexter Brian , Bick Roger 
Published: December 2006

AbstractPLAC1 is a trophoblast‐specific gene that maps to a locus on the X‐chromosome important to placental development. We have previously shown that PLAC1 gene expression is linked to trophoblast differentiation. The objective of this study was to define the localization of the PLAC1 polypeptide as a prerequisite to understanding its function. Polyclonal antibodies specific for the putative PLAC1 polypeptide were generated. The subcellular localization of PLAC1 in the trophoblast was examined by immunohistochemical analysis of human placenta complemented by immunoblot analysis of subcellular fractions. Brightfield immunohistochemical analysis of placental tissue indicated that the PLAC1 protein localizes to the differentiated syncytiotrophoblast in the apical region of the cell. Deconvlution immunofluorescence microscopy confirmed localization to the apical region of the syncytiotrophoblast. Its distribution included both intracellular compartments as well as loci in close association with the maternal‐facing, microvillous brush border membrane (MVM). These findings were supported by immunoblot analysis of subcellular fractions. A 30 kDa band was associated with the microsomal fraction of placental lysates but not the mitochondrial, nuclear, or soluble fractions, suggesting PLAC1 is targeted to a membrane location. Plasma membranes were obtained from the fetal‐facing, basal surface (BM) and the maternal‐facing, MVM of the syncytiotrophoblast membrane. PLAC1 immunoreactivity was only detected in membrane fractions derived from the apical MVM consistent with immunohistochemical analyses. These data demonstrate that the PLAC1 protein is restricted primarily to the differentiated trophoblast, localizing to intracellular membranous compartment(s) in the apical region of the syncytiotrophoblast and associated with its apical, microvillous membrane surface. Mol. Reprod. Dev. 74: 922–929, 2007. © 2006 Wiley‐Liss, Inc.
Simulation of front end loader bucket–soil interaction using discrete element method
Authors: Nezami Erfan G. , Hashash Youssef M. A. , Zhao Dawei , Ghaboussi Jamshid 
Published: January 2007

AbstractThe design of earthmoving equipment requires reliable estimates of resisting forces from the soil or rock to be manipulated. A series of discrete element simulations with polyhedral particles designed to replicate a series of bucket–soil interaction experiments are presented. The experiments involve manipulation of a pile of gravel, consisting of angular and sub‐rounded particles, with a prototype of a front end loader bucket. The geometry of the soil pile and the trajectory of the bucket from each experiment are simulated using discrete element method (DEM). A single set of DEM model properties, including inter‐particle contact friction angle estimated from the initial configuration of the soil pile prior to the start of the experiments, are used for all simulations. The total soil reaction forces acting on the bucket in both horizontal and vertical directions are calculated from each simulation and are compared to measured forces from the corresponding experiment. The results show both qualitative and quantitative agreement between simulations with polyhedral particles and experiments with angular and sub‐rounded particles. The major source of discrepancy is attributed to the large particle sizes in the simulation compared to the experiments. Using smaller particles improves the results and provides a better match with the experiments. Other sources of discrepancy are also discussed. The simulations demonstrate that DEM with polyhedral particles can be used to reliably simulate bucket–soil interaction and to estimate force feedback into earthmoving equipment. Copyright © 2007 John Wiley & Sons, Ltd.
Homogenized constitutive laws for rocks with elastoplastic fractures
Authors: Marmier R. , Jeannin L. , Barthélémy J. F. 
Published: January 2007

AbstractThis work deals with the development of a constitutive law for fractured rocks. Fractures are considered as penny‐shaped inclusions, whose constitutive law is deduced from an interface law and a regularization procedure. Such a method is applied to linear and non‐linear interface behaviours in order to reproduce effects such as an increase in stiffness during fracture closing, dilatancy or asperity surface degradation. Then, considering the fractured rock as a composite material, we use a Mori–Tanaka method to estimate the homogenized properties of the rock. Numerical experiments illustrate the interest of the proposed homogenization procedure. Copyright © 2007 John Wiley & Sons, Ltd.
2D and 3D upper bound solutions for tunnel excavation using ‘elastic’ flow fields
Authors: Klar Assaf , Osman Ashraf S. , Bolton Malcolm 
Published: January 2007

AbstractThis paper presents 2D and 3D upper bound solutions for the problem of tunnel excavation in soft ground. The solution invokes the use of incompressible flow fields derived from the theory of elasticity and the concept of sinks and sources. Comparison is made with previously published results. For some geometries the current calculation results in lower (better) upper bound values; however, the results were generally close to previously published values. Copyright © 2007 John Wiley & Sons, Ltd.
Temporal relationship of asthma to acute chest syndrome in sickle cell disease
Authors: Sylvester Karl P. , Patey Richard A. , Broughton Simon , Rafferty Gerrard F. , Rees David , Thein Swee Lay , Greenough Anne 
Published: December 2006

AbstractAcute chest syndrome (ACS) is an important cause of mortality and morbidity in children with sickle cell disease (SCD). An association between asthma and ACS has been reported. Our aims were to determine whether asthma was more common in SCD children than controls and the relationship of the timing of the SCD children's first ACS episode to a diagnosis of asthma. One hundred and sixty‐five SCD children median age 8.2 (range 0.3–17.3) years and 151 similar ethnic origin and aged controls were prospectively recruited into the study and a detailed history was taken from all of the children to determine if they were taking anti‐asthma medication. The medical records of the SCD children were examined to assess whether they had an ACS episode, the age this episode occurred and when any diagnosis of asthma had been made. A similar proportion of the SCD children and controls were taking anti‐asthma medication (7% and 9%). Thirty‐three SCD children had at least one ACS episode. More of the children who had an ACS compared to those who had not were taking anti‐asthma medication (P = 0.02). The ACS children had been diagnosed as asthmatic at a median of 3.5 (range 0.5–7) years prior to their first ACS episode. In conclusion, these results suggest asthma exacerbations may predispose to ACS episodes. Pediatr Pulmonol. 2007; 42:103–106. © 2006 Wiley‐Liss, Inc.