bluuebunny/crossref_metadata_2025 huggingface dataset:
Vasopressin innervation of the mouse (Mus musculus) brain and spinal cord
Authors: Rood Benjamin D. , De Vries Geert J.
Published: March 2011

The neuropeptide vasopressin (AVP) has been implicated in the regulation of numerous physiological and behavioral processes. Although mice have become an important model for studying this regulation, there is no comprehensive description of AVP distribution in the mouse brain and spinal cord. With C57BL/6 mice, we used immunohistochemistry to corroborate the location of AVP‐containing cells and to define the location of AVP‐containing fibers throughout the mouse central nervous system. We describe AVP‐immunoreactive (‐ir) fibers in midbrain, hindbrain, and spinal cord areas, which have not previously been reported in mice, including innervation of the ventral tegmental area, dorsal and median raphe, lateral and medial parabrachial, solitary, ventrolateral periaqueductal gray, and interfascicular nuclei. We also provide a detailed description of AVP‐ir innervation in heterogenous regions such as the amygdala, bed nucleus of the stria terminalis, and ventral forebrain. In general, our results suggest that, compared with other species, the mouse has a particularly robust and widespread distribution of AVP‐ir fibers, which, as in other species, originates from a number of different cell groups in the telencephalon and diencephalon. Our data also highlight the robust nature of AVP innervation in specific regulatory nuclei, such as the ventral tegmental area and dorsal raphe nucleus among others, that are implicated in the regulation of many behaviors. J. Comp. Neurol. 519:2434–2474, 2011. © 2011 Wiley‐Liss, Inc.
Colocalization of hyperpolarization‐activated, cyclic nucleotide‐gated channel subunits in rat retinal ganglion cells
Authors: Stradleigh Tyler W. , Ogata Genki , Partida Gloria J. , Oi Hanako , Greenberg Kenneth P. , Krempely Kalen S. , Ishida Andrew T.
Published: March 2011

The current‐passing pore of mammalian hyperpolarization‐activated, cyclic nucleotide‐gated (HCN) channels is formed by subunit isoforms denoted HCN1–4. In various brain areas, antibodies directed against multiple isoforms bind to single neurons, and the current (Ih) passed during hyperpolarizations differs from that of heterologously expressed homomeric channels. By contrast, retinal rod, cone, and bipolar cells appear to use homomeric HCN channels. Here, we assess the generality of this pattern by examining HCN1 and HCN4 immunoreactivity in rat retinal ganglion cells, measuring Ih in dissociated cells, and testing whether HCN1 and HCN4 proteins coimmunoprecipitate. Nearly half of the ganglion cells in whole‐mounted retinae bound antibodies against both isoforms. Consistent with colocalization and physical association, 8‐bromo‐cAMP shifted the voltage sensitivity of Ih less than that of HCN4 channels and more than that of HCN1 channels, and HCN1 coimmunoprecipitated with HCN4 from membrane fraction proteins. Finally, the immunopositive somata ranged in diameter from the smallest to the largest in rat retina, the dendrites of immunopositive cells arborized at various levels of the inner plexiform layer and over fields of different diameters, and Ih activated with similar kinetics and proportions of fast and slow components in small, medium, and large somata. These results show that different HCN subunits colocalize in single retinal ganglion cells, identify a subunit that can reconcile native Ih properties with the previously reported presence of HCN4 in these cells, and indicate that Ih is biophysically similar in morphologically diverse retinal ganglion cells and differs from Ih in rods, cones, and bipolar cells. J. Comp. Neurol. 519:2546–2573, 2011. © 2011 Wiley‐Liss, Inc.
Molecular and neuroanatomical characterization of single neurons in the mouse medullary gigantocellular reticular nucleus
Authors: Martin E.M. , Devidze N. , Shelley D.N. , Westberg L. , Fontaine C. , PFAFF D.W.
Published: March 2011

Medullary gigantocellular reticular nucleus (mGi) neurons have been ascribed a variety of behaviors, many of which may fall under the concepts of either arousal or motivation. Despite this, many details of the connectivity of mGi neurons, particularly in reference to those neurons with ascending axons, remain unknown. To provide a neuroanatomical and molecular characterization of these cells, with reference to arousal and level‐setting systems, large medullary reticular neurons were characterized with retrograde dye techniques and with real‐time reverse transcriptase PCR (RT‐PCR) analyses of single‐neuron mRNA expression in the mouse. We have shown that receptors consistent with participation in generalized arousal are expressed by single mGi neurons and that receptors from different families of arousal‐related neurotransmitters are rarely coexpressed. Through retrograde labeling, we have shown that neurons with ascending axons and neurons with descending axons tend to form like‐with‐like clusters, a finding that is consistent across age and gender. In comparing the two groups of retrogradely labeled neurons in neonatal animals, those neurons with axons that ascend to the midbrain show markers for GABAergic or coincident GABAergic and glutamatergic function; in contrast, approximately 60% of the neurons with axons that descend to the spinal cord are glutamatergic. We discuss the mGi's relationship to the voluntary and emotional motor systems and speculate that neurons in the mGi may represent a mammalian analogue to Mauthner cells, with a separation of function for neurons with ascending and descending axons. J. Comp. Neurol. 519:2574–2593, 2011. © 2011 Wiley‐Liss, Inc.
CD117+CD3−CD56−OX40Lhigh cells express IL‐22 and display an LTi phenotype in human secondary lymphoid tissues
Authors: Kim Soochan , Han Sinsuk , Withers David R. , Gaspal Fabrina , Bae Jingyu , Baik Song , Shin Hyun‐Chool , Kim Kyung‐Su , Bekiaris Vasileios , Anderson Graham , Lane Peter , Kim Mi‐Yeon
Published: March 2011

Here, we identify cells within human adult secondary lymphoid tissues that are comparable in phenotype and location to the lymphoid tissue inducer (LTi) cells that persist in the adult mouse. Identified as CD117+CD3−CD56− cells, like murine LTi cells, they lack expression of many common lineage markers and express CD127, OX40L and TRANCE. These cells were detected at the interface between the B‐ and T‐ zones, as well as at the subcapsular sinus in LNs, the location where LTi cells reside in murine spleen and LNs. Furthermore, like murine LTi cells, these cells expressed high levels of IL‐22 and upregulated IL‐22 expression upon IL‐23 stimulation. Importantly, these cells were not an NK cell subset since they showed no expression of IFN‐γ and perforin. Interestingly, a subset of the CD117+CD3−CD56−OX40L+ population expressed NKp46, again similar to recent findings in mice. Finally, these cells supported memory CD4+ T‐cell survival in an OX40L‐dependent manner. Combined, these data indicate that the CD117+CD3−CD56−OX40L+ cells in human secondary lymphoid tissues are comparable in phenotype, location and function to the LTi cells that persist within adult murine secondary lymphoid tissues.
Inhibition of T‐cell activation by syndecan‐4 is mediated by CD148 through protein tyrosine phosphatase activity
Authors: Chung Jin‐Sung , Cruz Ponciano D. , Ariizumi Kiyoshi
Published: March 2011

Most coinhibitory receptors regulate T‐cell responses through an ITIM that recruits protein tyrosine phosphatases (PTPs) to mediate inhibitory function. Because syndecan‐4 (SD‐4), the coinhibitor for DC‐associated heparan sulfate proteoglycan integrin ligand (DC‐HIL), lacks such an ITIM, we posited that SD‐4 links with a PTP in an ITIM‐independent manner. We show that SD‐4 associates constitutively with the intracellular protein syntenin but not with the receptor‐like PTP CD148 on human CD4+ T cells. Binding to DC‐HIL allowed SD‐4 to assemble with CD148 through the help of syntenin as a bridge, and this process upregulated the PTP activity of CD148, which is required for SD‐4 to mediate DC‐HIL's inhibitory function. Using a mouse model, we found SD‐4 to be located away from the immunological synapse formed between T cells and APCs during activation of T cells. These findings indicate that SD‐4 is unique among known T‐cell coinhibitors, in employing CD148 to inhibit T‐cell activation at a site distal from the synapse.
Determination of phytic acid and inositolphosphates in barley
Authors: Kvasnička František , Čopíková Jana , Ševčík Rudolf , Václavíková Eliška , Synytsya Andriy , Vaculová Kateřina , Voldřich Michal
Published: March 2011

Phytic acid (PA) and lower inositolphosphates (InsPn) is the main storage form of phosphorus in grains or seeds. The content of PA and InsPn in different varieties of barley was analyzed by capillary isotachophoresis and online‐coupled capillary isotachophoresis with CZE. The electrolytes (in demineralized water) for the isotachophoretic analysis consisted of 10 mM HCl, 14 mM glycylglycine, and 0.1% 2‐hydroxyethylcellulose (leading) and 10 mM citric acid (terminating). The optimized electrolytes for the online coupling isotachophoresis with zone electrophoresis analysis were mixtures of 5 mM HCl, 7 mM glycylglycine, and 0.1% 2‐hydroxyethylcellulose (leading), 20 mM citric acid, 10 mM glycylglycine, and 0.1% 2‐hydroxyethylcellulose (background) and 10 mM citric acid (terminating). PA and all studied InsPn were separated within 25 min and detected by a conductivity detector. Simple sample preparation (acidic extraction), sufficient sensitivity, speed of analysis, and low running cost are important attributes of the electrophoretic methods. The method was used for the determination of PA and InsPn in barley varieties within an ongoing research project.
Synthesis and characteristic odour of optically active 3‐hydroxy‐4‐phenyl‐2‐butanone
Authors: Tian Hong‐yu , Ye Hong‐lin , Sun Bao‐guo , Liu Yu‐Ping , Huang Ming‐quan , Chen Hai‐tao
Published: March 2011

Enantioselective syntheses of two stereoisomers of 3‐hydroxy‐4‐phenyl‐2‐butanone were investigated via Shi's asymmetric epoxidation or Sharpless asymmetric dihydroxylation of silyl enol ether. (R)‐3‐Hydroxy‐4‐phenyl‐2‐butanone was obtained in 73% enantiomeric excess (ee) by Shi's catalyst/oxone and 80% ee by AD‐mix‐β, while the (S)‐isomer was prepared in 62% ee by AD‐mix‐α. The characteristic odour of the optically active products was analysed by gas chromatography–olfactometry. The (R)‐isomer had a relatively weak fruity and green odour, while the (S)‐isomer had a strong caramel, sweet and floral aroma. Additionally, the (S)‐isomer presented a stronger odour intensity than did the (R)‐isomer. Copyright © 2011 John Wiley & Sons, Ltd.
Antibacterial activity of pullulan films containing thymol
Authors: Gniewosz Małgorzata , Synowiec Alicja
Published: March 2011

Thymol displays strong activity against microorganisms that are of interest in clinical field and in food industry. Pullulan can form homogeneous films, which is an important property for its use as a coating material in the food industry. The present study determining the effect of thymol incorporated into a pullulan film against selected bacteria. The final content of thymol in the dried films ranged from 2.5 mg/cm2 to 52.9 mg/cm2. The structure of the surface and cross‐section of the films were observed under a scanning electron microscope. The fruits were coated with a pullulan film, with thymol incorporated in the concentrations of 1.2, 1.5 and 3.0% and were evaluated for appearance and aroma. The pullulan films with thymol content ranging from 26.5 mg/cm2 to 52.9 mg/cm2 expressed strong inhibitory activity against the tested bacteria, compared with the pullulan films containing lesser concentration of thymol. The surface of the coated fruits was found to be shiny as compared with the non‐coated fruits. Though the characteristic aroma of thymol was detectable it did evoke any undesirable sensory changes. Pullulan films containing thymol, which were effective against the tested bacteria, can be applied to extend the shelf life of packaged food products. Copyright © 2011 John Wiley & Sons, Ltd.
Feiern und Innehalten
Authors: Unterstell Rembert
Published: March 2011

Festveranstaltung im Zeichen der Katastrophe in Japan: Vier Wissenschaftlerinnen und sechs Wissenschaftler erhielten in Berlin den renommiertesten deutschen Forschungspreis.
Der Schrecken, der alles relativiert
Authors: Kleiner Matthias
Published: March 2011

Zwischen Demut und Hilfe: Auch für die Wissenschaft ist die Katastrophe in Japan eine Zäsur. Welche Aufgaben sich ihr nun stellen, wie sie im Großen und Kleinen die Not zu lindern versuchen kann – und was beides mit Redlichkeit und Exzellenz zu tun hat.
Factors affecting interindividual differences in clozapine response: a review and case report
Authors: Bersani Francesco Saverio , Capra Enrico , Minichino Amedeo , Pannese Rossella , Girardi Nicoletta , Marini Isabella , Delle Chiaie Roberto , Biondi Massimo
Published: March 2011

Objective

Clozapine is the most powerful new‐generation antipsychotic. Although this drug leads to great therapeutic benefits, two types of undesirable conditions frequently occur with its use: side effects and resistance to treatment. Therapeutic drug monitoring of clozapine would be very useful to avoid both these situations. The necessity of monitoring the therapy is the result of a wide interindividual variability in the metabolism of clozapine. In this review, we highlight all the conditions underlying this variability, analyzing them one by one.

Methods

Relevant literature was identified through a search of MEDLINE and PubMed. In addition, the case of a treatment‐resistant patient with accelerated metabolism of clozapine is reported as representative of utility of therapeutic drug monitoring in terms of clozapine dose adjustment.

Results

Genetic polymorphisms of cytochrome P450 enzymes and of neurotransmitter receptors; drug interactions; interactions of clozapine with other substances such as food and drink; smoking; and nonmodifiable variables such as age, ethnicity, and gender have been examined in relation to the existing scientific literature. The laboratory techniques that clinicians could use to identify these variables and adequate therapies are also reviewed. Copyright © 2011 John Wiley & Sons, Ltd.
Immunotherapeutic efficacy of Mycobacterium indicus pranii in eliciting anti‐tumor T cell responses: Critical roles of IFNγ
Authors: Rakshit Srabanti , Ponnusamy Manikandan , Papanna Sumitha , Saha Banishree , Ahmed Asma , Nandi Dipankar
Published: March 2011

Mycobacterium indicus pranii (MIP) is approved for use as an adjuvant (Immuvac/Cadi‐05) in the treatment of leprosy. In addition, its efficacy is being investigated in clinical trials on patients with tuberculosis and different tumors. To evaluate and delineate the mechanisms by which autoclaved MIP enhances anti‐tumor responses, the growth of solid tumors consisting of Sp2/0 (myeloma) and EL4 (thymoma) cells was studied in BALB/c and C57BL/6 mice, respectively. Treatment of mice with a single intra‐dermal (i.d.) injection of MIP 3 days after Sp2/0 implantation greatly suppresses tumor growth. MIP treatment of tumor bearing mice lowers Interleukin (IL)6 but increases IL12p70 and IFNγ amounts in sera. Also, increase in CD8+ T cell mediated lysis of specific tumor targets and production of high amounts of IL2 and IFNγ by CD4+ T cells upon stimulation with specific tumor antigens in MIP treated mice is observed. Furthermore, MIP is also effective in reducing the growth of EL4 tumors; however, this efficacy is reduced in Ifnγ−/− mice. In fact, several MIP mediated anti‐tumor responses are greatly abrogated in Ifnγ−/− mice: increase in serum Interleukin (IL)12p70 amounts, induction of IL2 and lysis of EL4 targets by splenocytes upon stimulation with specific tumor antigens. Interestingly, tumor‐induced increase in serum IL12p70 and IFNγ and reduction in growth of Sp2/0 and EL4 tumors by MIP are not observed in nonobese diabetic severe combined immunodeficiency mice. Overall, our study clearly demonstrates the importance of a functional immune network, in particular endogenous CD4+ and CD8+ T cells and IFNγ, in mediating the anti‐tumor responses by MIP.
Cell mediated immune responses through TLR4 prevents DMBA‐induced mammary carcinogenesis in mice
Authors: Naseemuddin Mohammed , Iqbal Aneeqa , Nasti Tahseen H. , Ghandhi Jennifer L. , Kapadia Akash D. , Yusuf Nabiha
Published: March 2011

Toll‐like receptors (TLRs) activate signals that are critically involved in the initiation of adaptive immune responses and many tumorigenic chemicals have been associated with activation of those pathways. To determine the role of TLR‐4 (TLR4) in mammary carcinogenesis, we subjected TLR4 deficient and wild type (WT) mice to oral gavage with carcinogenic polyaromatic hydrocarbon 7,12‐dimethylbenz(a)anthracene (DMBA). TLR4 deficient mice developed more tumors relative to the WT mice. T cells of TLR4 deficient mice produced elevated levels of IL‐17 and lower levels of IFN‐γ relative to WT mice. IL‐12 secreted by CD11c+ cells was higher in WT mice, whereas greater amounts of IL‐23 were produced by CD11c+ cells from TLR4 deficient mice. Moreover, there was higher incidence of regulatory T cells in TLR4 deficient mice than WT mice. Similarly, various markers of angiogenesis [matrix metalloproteinases (MMP)‐2 and MMP‐9, CD31 and vascular endothelial growth factor] were highly expressed in tumors from TLR4 deficient mice than WT mice. The results of this study indicate that TLR4 plays an important role in the prevention of DMBA induced mouse mammary tumorigenesis and efforts to divert the cell‐mediated immune response may, therefore, prove to be beneficial in the prevention of mammary tumors.
The DNA methyltransferase inhibitors zebularine and decitabine induce mitochondria‐mediated apoptosis and DNA damage in p53 mutant leukemic T cells
Authors: Ruiz‐Magaña María J. , Rodríguez‐Vargas Jose M. , Morales Jorge C. , Saldivia Manuel A. , Schulze‐Osthoff Klaus , Ruiz‐Ruiz Carmen
Published: March 2011

DNA methyltransferase (DNMT)‐inhibiting nucleoside analogs reactivate the expression of tumor suppressor genes and apoptosis‐related genes silenced by methylation, thus favoring the induction of apoptosis in tumor cells. Moreover, induction of DNA damage seems to contribute to their antitumor effect. However, the apoptotic signaling pathway induced by these demethylating drugs is not well understood. Here, we have investigated the induction of apoptosis by two nucleoside DNMT inhibitors, decitabine and zebularine, in leukemic T cells. Both inhibitors induced caspase‐dependent apoptosis in Jurkat, CEM‐6 and MOLT‐4 leukemia T cell lines, all with mutant p53, whereas resting and activated normal T lymphocytes were highly resistant to these demethylating agents. Although decitabine and zebularine showed different ability to induce apoptosis and cell cycle arrest among the three cell lines, they similarly activated the intrinsic apoptotic pathway by inducing mitochondrial alterations such as Bak activation, loss of transmembrane potential and generation of reactive oxygen species (ROS). Accordingly, Bcl‐2‐ and Bcl‐xL‐overexpressing Jurkat cells, as well as caspase‐9‐deficient Jurkat cells, were resistant to apoptosis induced by decitabine and zebularine. Interestingly, ROS production seemed to be necessary for the induction of apoptosis. Apoptotic events, such as Bak and caspase activation, started as soon as 20 hr after treatment with either decitabine or zebularine. In addition, progression of apoptosis triggered by both DNMT inhibitors was paralleled by the induction of DNA damage. Our results suggest that the mitochondrial apoptotic pathway activated by decitabine and zebularine in p53 mutant leukemic T cells depends mainly on the induction of DNA damage.
Dietary fat and meat intakes and risk of reflux esophagitis, Barrett's esophagus and esophageal adenocarcinoma
Authors: O'Doherty Mark G. , Cantwell Marie M. , Murray Liam J. , Anderson Lesley A. , Abnet Christian C. ,   on behalf of the FINBAR Study Group
Published: March 2011

The aim of our study was to investigate whether dietary fat and meat intakes are associated with reflux esophagitis (RE), Barrett's esophagus (BE) and esophageal adenocarcinoma (EAC). In this all‐Ireland case–control study, dietary intake data were collected using a food frequency questionnaire in 219 RE patients, 220 BE patients, 224 EAC patients and 256 frequency‐matched controls between 2002 and 2005. Unconditional multiple logistic regression analysis was used to examine the association between dietary variables and disease risk using quartiles of intake, to attain odds ratios (ORs) and 95% confidence intervals (95% CIs), while adjusting for potential confounders. Patients in the highest quartile of total fat intake had a higher risk of RE (OR = 3.54; 95% CI = 1.32–9.46) and EAC (OR = 5.44; 95% CI = 2.08–14.27). A higher risk of RE and EAC was also reported for patients in the highest quartile of saturated fat intake (OR = 2.79; 95% CI = 1.11–7.04; OR = 2.41; 95% CI = 1.14–5.08, respectively) and monounsaturated fat intake (OR = 2.63; 95% CI = 1.01–6.86; OR = 5.35; 95% CI = 2.14–13.34, respectively). Patients in the highest quartile of fresh red meat intake had a higher risk of EAC (OR = 3.15; 95% CI = 1.38–7.20). Patients in the highest category of processed meat intake had a higher risk of RE (OR = 4.67; 95% CI = 1.71–12.74). No consistent associations were seen for BE with either fat or meat intakes. Further studies investigating the association between dietary fat and food sources of fat are needed to confirm these results.
SSC: A tool for constructing libraries for systematic screening of conformers
Authors: Ling Sanliang , Gutowski Maciej
Published: March 2011

Even a relatively small molecule with 10–20 atoms might have a few local minima, which correspond to different conformers. The number of local minima quickly increases with molecular size and the most common algorithms, driven by calculated forces, frequently identify a minimum, which is closest to the initial structure, rather than the most stable conformer. Here we discuss how to perform a systematic search of the conformational space for a chain‐like molecule. Our approach is fully automated and a user has control which chemical bonds will be probed and with which increments. Moreover, whole fragments of the molecule, which are adjacent to each selected rotational bond, are rotated in a properly selected cylindrical coordinate system and unchemical hybridizations and some “clashes” between neighboring groups, which are common when standard Z‐matrices are used, are avoided. A library of potentially relevant conformers is created with a tool, which we call SSC, denoting Systematic Screening of Conformers. Each member of the library is prescreened at a predefined level of theory and the most promising conformers are identified. Finally, they are further evaluated at a higher level of theory to identify the most stable structures and their physicochemical properties. As an example, we demonstrate the results of this approach for 2′‐deoxycytidine. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Web services as applications' integration tool: QikProp case study
Authors: Laoui Abdel , Polyakov Valery R.
Published: March 2011

Web services are a new technology that enables to integrate applications running on different platforms by using primarily XML to enable communication among different computers over the Internet. Large number of applications was designed as stand alone systems before the concept of Web services was introduced and it is a challenge to integrate them into larger computational networks. A generally applicable method of wrapping stand alone applications into Web services was developed and is described. To test the technology, it was applied to the QikProp for DOS (Windows). Although performance of the application did not change when it was delivered as a Web service, this form of deployment had offered several advantages like simplified and centralized maintenance, smaller number of licenses, and practically no training for the end user. Because by using the described approach almost any legacy application can be wrapped as a Web service, this form of delivery may be recommended as a global alternative to traditional deployment solutions. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Design and parameterization of a stochastic cellular automaton describing a chemical reaction
Authors: Van der Weeën Pieter , Baetens Jan M. , Baets Bernard De
Published: March 2011

Although most of the work concerned with reaction kinetics concentrates on empirical findings, stochastic models, and differential equations, a growing number of researchers is exploring other methods to elucidate reaction kinetics. In this work, the parameterization of an utter discrete spatio‐temporal model, more specifically, a cellular automaton (CA), describing the reaction of HCl with CaCO3, is suggested. Furthermore, a system of partial differential equations (PDE), deduced from a set of CA rules, is implemented to compare both modeling paradigms. In this article, the experimental setup to acquire time series of data is explained, a stochastic CA‐based model and a continuous PDE‐based model capable of describing the reaction are proposed, the models are parameterized using the experimental data and, finally, the relationship between a discrete time step of the CA‐based model and the physical time is studied. Essentially, the parameterization of both models can be traced back to the quest for a solution of the inverse problem in which a (set of) rule(s), respectively a system of PDE, is deduced starting from the observed data. It is demonstrated that the proposed CA‐ and PDE‐based models are capable of describing the considered chemical reaction with a high accuracy, which is confirmed by a root mean squared error between the simulated and observed data of 0.388 and 0.869 g CO2, respectively. Further, it is shown that an exponential or linear relationship can be used to link the physical time to a discrete time step of the CA‐based model. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Multigrid solver for the reference interaction site model of molecular liquids theory
Authors: Sergiievskyi Volodymyr P. , Hackbusch Wolfgang , Fedorov Maxim V.
Published: March 2011

In this article, we propose a new multigrid‐based algorithm for solving integral equations of the reference interactions site model (RISM). We also investigate the relationship between the parameters of the algorithm and the numerical accuracy of the hydration free energy calculations by RISM. For this purpose, we analyzed the performance of the method for several numerical tests with polar and nonpolar compounds. The results of this analysis provide some guidelines for choosing an optimal set of parameters to minimize computational expenses. We compared the performance of the proposed multigrid‐based method with the one‐grid Picard iteration and nested Picard iteration methods. We show that the proposed method is over 30 times faster than the one‐grid iteration method, and in the high accuracy regime, it is almost seven times faster than the nested Picard iteration method. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Posttraumatic stress and growth among Tibetan refugees: the mediating role of cognitive‐emotional regulation strategies
Authors: Hussain Dilwar , Bhushan Braj
Published: March 2011

This study examined posttraumatic stress (PTS) and posttraumatic growth (PTG) among 226 Tibetan refugees across two generations. Additional objectives were to (i) examine the sex and generation differences on the scores of trauma, PTS, and PTG, (ii) explore the relationship between traumatic experiences, PTS and PTG, and (iii) investigate the mediating effect of cognitive‐emotional regulation strategies between the traumatic experiences and PTS as well as PTG. Females scored higher on trauma, PTS, and PTG. The trauma, PTS, and PTG scores of the two generations were significantly different. Acceptance and putting into perspective partially mediated the relationship between traumatic experience and PTS. Positive refocusing, refocus on planning, putting into perspective, and catastrophisizing partially mediated the relationship between traumatic experiences and PTG. © 2011 Wiley Periodicals, Inc. J Clin Psychol 67:720–735, 2011.
Shh expression in a rudimentary tooth offers new insights into development of the mouse incisor
Authors: Hovorakova Maria , Prochazka Jan , Lesot Herve , Smrckova Lucie , Churava Svatava , Boran Tomas , Kozmik Zbynek , Klein Ophir , Peterkova Renata , Peterka Miroslav
Published: March 2011

For teeth as for any organ, knowledge of normal development is essential for the proper interpretation of developmental anomalies in mutant mice. It is generally accepted that tooth formation is initiated with a single signaling center that, in the incisor region, is exclusively related to the development of the functional adult incisor.

Here, using a unique combination of computer‐aided three‐dimensional reconstructions and whole mount in situ hybridization of mandibles from finely staged wild‐type mouse embryos, we demonstrate that several Sonic hedgehog (Shh) expression domains sequentially appear in the lower incisor region during early development. In contrast to the single Shh expression domain that is widely assumed to be present in each lower incisor area at ED12.5–13.5, we identified two spatially distinct regions of Shh expression that appear in an anterior–posterior sequence during this period. The initial anterior, more superficially located Shh expression region represented the rudimentary (so‐called deciduous) incisor, whereas only the later posterior deeper situated region corresponded to the prospective functional incisor. In the more advanced embryos, only this posterior Shh expression in the incisor bud was detectable as a precursor of the enamel knot.

This study offers a new interpretation of published molecular data on the mouse incisor from initiation through ED13.5. We suggest that, as with Shh expression, other molecular data that have been ascribed to the progressive development of the mouse functional incisor at early stages, in fact, correspond to a rudimentary incisor whose development is aborted. J. Exp. Zool. (Mol. Dev. Evol.) 316:347–358, 2011. © 2011 Wiley‐Liss, Inc.
Antler development was inhibited or stimulated by cryosurgery to periosteum or skin in a central antlerogenic region respectively
Authors: Yang Fuhe , Wang Wenying , Li Junde , Haines Stephen , Asher Geoff , Li Chunyi
Published: March 2011

Antler development is triggered by interactions between antler stem cells resident in the antlerogenic periosteum (AP) and the niche cells in the upper portion of overlying skin mediated by diffusible molecules. These interactive cell populations are interposed by the lower portion of the skin and the subcutaneous loose connective tissue (SLCT). It is known that mechanical deletion of just the central AP (having an area equivalent to the size of a pedicle base) by cutting through the skin and SLCT effectively stimulates the marginal AP to initiate antler development. This study was designed to investigate whether the SLCT layer plays a role in antler development by acting as a physical barrier. The results showed that the marginal AP failed to give rise to an antler after the central AP was cryosurgically destroyed with the preservation of the collagen structure of the SLCT. Furthermore, antler development was significantly advanced when the collagen structures of the skin and SLCT layers were substantially attenuated by repeated sprays with liquid nitrogen while keeping the central AP intact. Therefore, we conclude that the interposing SLCT layer acts as a physical barrier between antler stem cells and the niche cell types, and that timing of antler development is primarily controlled by the permeability of the SLCT layer to the putative interactive diffusible molecules. J. Exp. Zool. (Mol. Dev. Evol.) 316:359–370, 2011. © 2011 Wiley‐Liss, Inc.
Synthesis of tetracyclic system of 2,4‐di(tert‐butyl)‐6,7‐dihydrofuro[2′,3′:3,4]cyclohepta[1,2‐b]indole
Authors: Butin Alexander V. , Kostyukova Olga N. , Tsiunchik Fatima A. , Uchuskin Maxim G. , Serdyuk Olga V. , Trushkov Igor V.
Published: March 2011

For the first time, tetracyclic compounds, namely, furo[2′,3′:3,4]cyclohepta[1,2‐b]indoles were synthesized by recyclization of ortho‐substituted aryldifurylmethanes containing tert‐butyl groups at C5 positions of the furan rings. It was shown that [2‐(benzoylamino)phenyl]bis(5‐tert‐butyl‐2‐furyl)methanes 12 are transformed into tetracycles 15 at room temperature under treatment with POCl3 in benzene solution containing some drops of water. The reaction proceeds via the intermediate formation of 1‐benzoylamino‐3‐(5‐tert‐butyl‐2‐furyl)‐2‐(4,4‐dimethyl‐3‐oxopentyl)indoles 14 which can be isolated from the reaction mixture. The method is very simple but its application is restricted due to side reactions if electron‐releasing groups are present in 12. On the other hand, the decrease of electron density on furan ring in the starting compounds (for example, the use of [2‐X‐phenyl]difurylmethanes (where X = tosylamino or hydroxy group) prevents cyclization under the studied reaction conditions. As a result, corresponding ketones are formed as products of recyclization. J. Heterocyclic Chem., (2011).
Absorption and resonance Raman spectroscopy of the 1Bu state of trans‐1,3,5‐hexatriene including vibronic coupling
Authors: Dehestani M. , Akbari E.
Published: March 2011

The vibronic coupling between the first excited S1 (21Ag) and the second excited S2 (11Bu) singlet electronic states in spectroscopy of trans‐1,3,5‐hexatriene molecule is investigated on the basis of a model consisting of two electronic states coupled by two vibrational modes. Employing a perturbation theory that treats the intramolecular couplings in a perturbative manner, the absorption and resonance Raman cross sections and excitation profiles of this molecule are calculated using the time‐correlation function formalism. The non‐Condon corrections are included in evaluation of cross sections. The multidimensional time‐domain integrals that arise in these calculations have been evaluated for the case in which S0 (11Ag)S2 (11Bu) electronic transition takes place between displaced and distorted harmonic potential energy surfaces. The calculated spectra are in good agreement with the experimental ones. Copyright © 2011 John Wiley & Sons, Ltd.
Raman spectroscopy of acetic acid monomer and dimers isolated in solid argon
Authors: Olbert‐Majkut Adriana , Ahokas Jussi , Lundell Jan , Pettersson Mika
Published: March 2011

Acetic acid (AA) monomer and its dimers were studied by means of Raman spectroscopy combined with the matrix isolation technique. All fundamental bands of CH3COOH monomer were identified, including the CH3 torsional mode. Additionally, three overtone or combination modes were observed as a result of their enhanced intensities by Fermi resonance (FR). Twenty bands of the cyclic dimer (C2h) were identified and assigned, among which appear all intermolecular modes. Bands due to two different higher energy forms of the dimer were also identified. The experimental assignments are supported by ab initio calculations. Copyright © 2011 John Wiley & Sons, Ltd.
Raman spectroscopic study of the magnesium carbonate mineral hydromagnesite (Mg5[(CO3)4(OH)2]· 4H2O)
Authors: Frost Ray L.
Published: March 2011

Magnesium minerals are important for understanding the concept of geosequestration. One method of studying the hydrated hydroxy magnesium carbonate minerals is through vibrational spectroscopy. A combination of Raman and infrared spectroscopy has been used to study the mineral hydromagnesite. An intense band is observed at 1121 cm−1, attributed to the CO32−ν1 symmetric stretching mode. A series of infrared bands at 1387, 1413 and 1474 cm−1 are assigned to the CO32−ν3 antisymmetric stretching modes. The CO32−ν3 antisymmetric stretching vibrations are extremely weak in the Raman spectrum and are observed at 1404, 1451, 1490 and 1520 cm−1. A series of Raman bands at 708, 716, 728 and 758 cm−1 are assigned to the CO32−ν2 in‐plane bending mode. The Raman spectrum in the OH stretching region is characterized by bands at 3416, 3516 and 3447 cm−1. In the infrared spectrum, a broad band is found at 2940 cm−1, which is assigned to water stretching vibrations. Infrared bands at 3430, 3446, 3511, 2648 and 3685 cm−1 are attributed to MgOH stretching modes. Copyright © 2011 John Wiley & Sons, Ltd.
Improved blind‐source separation for spectra
Authors: Rowlands Christopher J. , Elliott Stephen R.
Published: March 2011

A new method is proposed that improves the performance of independent component analysis (ICA) algorithms for separating overlapping spectra under certain circumstances. The method is designed for Raman spectra in particular, although it should be applicable to spectra with similar line shapes, such as nuclear magnetic resonance. In the zero‐noise case, conventional ICA fails to separate synthetic Raman spectra completely; by maximising smoothness, as opposed to other more traditional measures of statistical independence, better performance can be achieved. The new method is tested against artificial and real Raman spectra, and demonstrates improved performance for each. The algorithm is fully automated, requiring no user input or judgement in order to separate the spectra. Copyright © 2011 John Wiley & Sons, Ltd.
Raman study of pure, C‐coated and Co‐doped LiFePO4: thermal effect and phase stability upon laser heating
Authors: Bai Ying , Yin Yanfeng , Yang Jueming , Qing Chunbo , Zhang Weifeng
Published: March 2011

Pure, C‐coated and Co‐doped LiFePO4 were prepared by the hydrothermal method. X‐ray diffraction patterns showed no impurity phase after carbon coating and Co doping. Thermal effect and phase stability of the three samples as a function of irradiation power density were systematically studied by means of Raman spectroscopy. The correlations between the power density of the excitation laser and the surface structure were accurately established and compared. Results show that the features of highest phase stability, excellent thermal stability and the most sensitive to power density were displayed in the samples of pure, C‐coated and Co‐doped LiFePO4, which were mainly ascribed to the grain size, thermal conductivity and degree of order of the olivine structure, respectively. The results also indicate that particular attention should be paid in characterizing the structure and component of the material surface by Raman spectroscopy, where the thermal effect of laser irradiation will possibly alter material surface and thus induce wrong conclusions. Copyright © 2011 John Wiley & Sons, Ltd.
Phase‐Separation Kinetics and Mechanism in a Methylcellulose/Salt Aqueous Solution Studied by Time‐Resolved Small‐Angle Light Scattering (SALS)
Authors: Villetti Marcos A. , Soldi Valdir , Rochas Cyrille , Borsali Redouane
Published: March 2011

Phase‐separation dynamics are investigated by SALS in aqueous MC solutions in the presence of 5% NaCl, promoted by a quench temperature. The observed scattering peak indicates that the phase separation occurs by the SD mechanism, leading to a bicontinuous structure. A semilog plot of I(q) against time in the early stage of SD gives a straight line, but the position of qmax varies; also, a Cahn–Hilliard plot indicates that diffusive processes dominate and the data can be described by linear CHC theory. Dapp shows a kinetic dependency on the quench temperature. The spinodal temperature of the sample is 41 °C. In the late stages, S(q,t) collapses into a universally time‐independent curve.

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Tannin Induced Single Crystalline Morphology in Poly(ethylene succinate)
Authors: Huang I.‐Han , Chang Ling , Woo Eamor M.
Published: March 2011

Polarized‐light optical microscopy (POM), wide‐angle X‐ray diffraction (WAXD), and atomic‐force microscopy (AFM) are used to analyze the crystalline morphology in poly(ethylene succinate) (PESu) interacting with hydrogen‐bonding biodegradable tannin (TA). Upon interactions with TA via strong intermolecular H‐bonding capacity with PESu, the regular Maltese‐cross spherulites in PESu gradually transform to a pattern of maple leaves (10 wt.‐% TA). At 20 wt.‐% TA, the crystal patterns assume a highly dendritic seaweed shape (with the branches perpendicular to main stalks). Detailed characterization using AFM analyses showed that the minute crystal entities in the seaweed‐like dendrite crystals are flat‐on and take a multilayer diamond (lenticule) geometry approaching the shape of single crystals in PESu. The trend of variation with increasing TA is equivalent to decreasing the film thickness in the neat PESu. The diamond‐shape flat‐on crystals are packed into a terrace structure resembling a pyramid, indicating that multiple single crystals are stacked with partial overlapping. The strong H‐bonding interaction between TA and PESu, assisted by a confined thickness, induces a single‐crystal packing, which is equivalent to crystallization into discrete single crystals in dilute solutions.

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Thermofluorescent Conjugated Polymer Sensors for Nano‐ and Microscale Temperature Monitoring
Authors: Yarimaga Oktay , Lee Sumi , Ham Dae‐Young , Choi Ji‐Min , Kwon Soon Gyu , Im Maesoon , Kim Sungho , Kim Jong‐Man , Choi Yang‐Kyu
Published: March 2011

It is shown that due to the inherent irreversible non‐fluorescence to fluorescence transition feature of polydiacetylene (PDA) supramolecules that occurs in response to thermal perturbations, PDA vesicles embedded in a host polymer matrix function as nano/microscale temperature indicators. As a result, they are used to monitor temperature gradients on an integrated circuit chip and to uncover submicrometer size filamentary defects in a resistance random access memory (RRAM) device structure. This new methodology should find a wide applicability in carrying out temperature distribution analysis on semiconductor and micro‐electromechanical system (MEMS) devices where the detection of local heat deviations of small‐scale components is critical.

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A Novel Production Route for Nylon‐6: Aspects of Microwave‐Enhanced Catalysis
Authors: Meuldijk J. , van de Kruijs B.H.P. , van Vekemans J.A.J.M. , Hulshof L.A. , Duchateau R. , Koning C.E.
Published: March 2011

Summary: Microwave irradiation was used for the amidation of a nitrile with an amine with a freshly prepared zirconium‐based heterogeneous catalyst. Microwave irradiation selectively heats the catalyst which enhances its activity as compared to conventional heating. The difference between microwave heating and conventional heating disappears when Zr(OH)4 is used instead of ZrO2, indicating a microwave‐induced shift in the hydrolysis equilibrium, i.e. the distribution of ZrO2, ZrO(OH)2 and Zr(OH)4, of the zirconium‐based catalyst. The catalyst efficiently catalyzes the amidation of valeronitrile with n‐hexylamine with conventional as well as with microwave heating. Zr(OH)4 was also used for the polymerization of 6‐aminocapronitrile using conventional and microwave heating. With both heating methods a relatively low molecular weight polymer with a Mn of 4000 g/mol was obtained in a sealed vessel, due to the presence of water and ammonia. A post‐polymerization step under microwave irradiation, with active removal of water and ammonia shifts Mn to 10000 g/mol. Pressure decrease to facilitate water removal resulted in products with higher molecular weights. A pressure reduction to 50 Pa and operation in an argon atmosphere at 230 °C resulted in nylon‐6 with a Mn of 65000 in rather short reaction times. Lower pressures led to end‐biting and evaporation of the volatile ε‐caprolactam at 230 °C. As a consequence the resulting product has than a much lower molecular weight. The combination of a heterogeneous zirconium based catalyst and microwave heating is promising for process intensification for nylon‐6 production.
Kinetic Modeling of the Suspension Copolymerization of Styrene/Divinylbenzene with Gel Formation
Authors: Gonçalves Miguel A. D. , Pinto Virgínia D. , Dias Rolando C. S. , Costa Mário Rui P. F. N.
Published: March 2011

Summary: Experimental and theoretical studies concerning the suspension copolymerization of styrene with divinylbenzene are reported. Experiments were carried out in a batch stirred reactor, at 1.2 dm3 scale, and extended beyond gelation in order to synthesize insoluble material. Looking for real time information concerning the building process of such materials, these polymerizations were In‐line monitored using a FTIR‐ATR immersion probe. Polymer samples collected before and after gelation were Off‐line characterized using a SEC/RI/MALLS system allowing the measurement of monomer conversion, average molecular weights, MWD and also the z‐average radius of gyration. The weight fraction of insoluble material (gel) was measured for samples with different reaction times. The experimental program has included the study of the influence of key polymerization parameters on the dynamics of gelation and some properties of the resulting networks, namely the initial mole fraction of crosslinker and the initial proportions between monomers and inert diluent. Variable n‐heptane/toluene mixtures were used within this purpose. These experimental observations were complemented with theoretical studies using a general kinetic approach allowing the prediction of MWD and z‐average radius of gyration before and also after gelation. Comparison of the experimental measurements with these predictions is being exploited to develop modeling tools useful for the design of operating conditions allowing the improvement of the performance of the final products.
Diagnostic Checks and Measures of Information in the Bayesian Design of Experiments with Complex Polymerizations
Authors: Nabifar Afsaneh , McManus Neil T. , Vivaldo‐Lima Eduardo , Penlidis Alexander
Published: March 2011

Summary: A case study is presented from the bimolecular nitroxide‐mediated radical polymerization of styrene. A Bayesian approach is implemented in order to design two optimal sequences of 2‐trials each, and compared with a standard fractional factorial design. The improved effectiveness of the Bayesian design is demonstrated through a discussion of diagnostic criteria (on the quality of prior knowledge and the significance of estimated effects) and enhanced information content measures.
Reactive Distillation: An Attractive Alternative for the Synthesis of Unsaturated Polyester
Authors: Shah Mayank , Zondervan Edwin , Oudshoorn Maarten , de Haan Andre
Published: March 2011

Summary: Unsaturated polyester is traditionally produced in a batch wise operating reaction vessel connected to a distillation unit. An attractive alternative for the synthesis of unsaturated polyester is a reactive distillation. To value such alternative synthesis route reliable process models need to be developed. In this paper, the strategy is described for the development of the reactive distillation model. Essential parts of the reactive distillation model are kinetic and thermodynamic which are subsequently validated with the experimental data of the traditional batch process such as acid value of the polyester, weight of the distillate and glycol concentration in the distillate. We find that the models predict these important variables reliably. Unsaturated polyester production time is around 12 hours in the traditional batch process. However, the simulation study of the reactive distillation process shows that the total production time of unsaturated polyester in a continuous reactive distillation system is between 1.5 hours to 2 hours for the same product quality as during batch production. The equilibrium conversion is raised by 7% compared to the traditional batch process. The model demonstrated that reactive distillation has the potential to intensify the process by factor of 6 to 8 in comparison to the batch reactor.