bluuebunny/crossref_metadata_2025 huggingface dataset:
Improvement of monthly and seasonal synthetic extreme values of the Neyman–Scott rainfall model
Authors: Mondonedo Carlo A. , Tachikawa Yasuto , Takara Kaoru
Published: January 2010

The Neyman–Scott clustered Poisson rectangular pulse rainfall model was investigated on the basis of its performance regarding the generation of consistent synthetic extreme values relative to historical counterparts. Rainfall extremes are evaluated in 1‐, 6‐, 12‐, 24‐, and 48‐h durations. These maximum rainfall values were pooled per calendar month during the Japanese rainy season from June to October. Rainfall data were obtained from the Japan Meteorological Agency Automated Meteorological Data Acquisition System (AMeDAS) from the mountainous region of Kamishiiba in Kyushu, Japan, as well as from the maritime area of Naha in Okinawa. Based on the traditional parameter searches of the Neyman–Scott rainfall model, we demonstrate that the model could be further improved, mostly via applications of monthly data. Therefore, we reformulated the model rain cell intensity from a single‐parameter exponential distribution to a two‐parameter gamma distribution or a two‐parameter Weibull distribution. In addition, we investigated the synthetic maximum rainfall values when the third central moment equation of rainfall intensity is included in the parameter search. The results of modifying a rain cell distribution and parameter searches, including the third moment, show a significant improvement in the consistency of extreme rainfall values. Copyright © 2010 John Wiley & Sons, Ltd.
Retracted: The inter‐relationship between intellectual property and international insolvency
Authors: Malkawi Bashar H.
Published: January 2010

The following article from International Insolvency Review, “The inter‐relationship between intellectual property and international insolvency” by Bashar H. Malkawi, published online on 13 Jan 2010 in Wiley InterScience (www.interscience.wiley.com), has been retracted by agreement between the author, the journal editor, and John Wiley & Sons. The retraction has been agreed due to significant overlap between this and another paper: “The fate of intellectual property assets in cross‐border insolvency proceedings” by Nadine Farid published in Gonzaga Law Review, 44(1). Copyright © 2010 John Wiley & Sons, Ltd.
Forecasting financial volatility of the Athens stock exchange daily returns: an application of the asymmetric normal mixture GARCH model
Authors: Drakos Anastassios A. , Kouretas Georgios P. , Zarangas Leonidas P.
Published: January 2010

In this paper we model the return volatility of stocks traded in the Athens Stock Exchange using alternative GARCH models. We employ daily data for the period January 1998 to November 2008 allowing us to capture possible positive and negative effects that may be due to either contagion or idiosyncratic sources. The econometric analysis is based on the estimation of a class of five GARCH models under alternative assumptions with respect to the error distribution. The main findings of our analysis are: first, based on a battery of diagnostic tests it is shown that the normal mixture asymmetric GARCH (NM‐AGARCH) models perform better in modeling the volatility of stock returns. Second, it is shown that with the use of the Kupiec's tests for in‐sample and out‐of‐sample forecasting performance the evidence is mixed as the choice of the appropriate volatility model depends on the trading position under consideration. Third, at the 99% confidence interval the NM‐AGARCH model with skewed Student‐distribution outperforms all other competing models both for in‐sample and out‐of‐sample forecasting performance. This increase in predictive performance for higher confidence intervals of the NM‐AGARCH model with skewed Student‐distribution makes this specification consistent with the requirements of the Basel II agreement. Copyright © 2010 John Wiley & Sons, Ltd.
Reconstruction of atomistic details from coarse‐grained structures
Authors: Rzepiela Andrzej J. , Schäfer Lars V. , Goga Nicolae , Risselada H. Jelger , De Vries Alex H. , Marrink Siewert J.
Published: January 2010

We present an algorithm to reconstruct atomistic structures from their corresponding coarse‐grained (CG) representations and its implementation into the freely available molecular dynamics (MD) program package GROMACS. The central part of the algorithm is a simulated annealing MD simulation in which the CG and atomistic structures are coupled via restraints. A number of examples demonstrate the application of the reconstruction procedure to obtain low‐energy atomistic structural ensembles from their CG counterparts. We reconstructed individual molecules in vacuo (NCQ tripeptide, dipalmitoylphosphatidylcholine, and cholesterol), bulk water, and a WALP transmembrane peptide embedded in a solvated lipid bilayer. The first examples serve to optimize the parameters for the reconstruction procedure, whereas the latter examples illustrate the applicability to condensed‐phase biomolecular systems. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010
Usefulness of delta value of platelet parameters on ADVIA 120 for the functional reactivity of stored platelets
Authors: Park Il Joong , Lim Young Ae , Cho Sung Ran
Published: January 2010

An agonist‐induced expression of CD62P by flow cytometry analysis for evaluating platelet functional reactivity has some disadvantages. We investigated the usefulness of platelet parameters by ADVIA 120 to predict an agonist‐induced expression of CD62P in stored platelets. The CD62P expression by flow cytometry and the platelet parameters by ADVIA 120 were studied in samples from 27 platelet pheresis products. Delta (Δ) values were calculated as the degree of change of the platelet parameters studied with or without adenosine 5′‐diphosphate sodium (ADP) stimulation. The CD62P expression of the ADP‐activated platelets were correlated with the Δplatelet count (r=0.517) in the short‐term storage group (within 10 hr from preparation), with the platelet component distribution width (PCDW) without ADP (r=−0.744) and the ΔPCDW (r=−0.755) in the long‐term storage group (after 10 hr from preparation). Therefore, the delta values of platelet parameters on ADVIA 120 analysis in platelets between with and without ADP stimulation could be useful as a simple predictor for the functional reactivity of stored platelets. J. Clin. Lab. Anal. 24:38–43, 2010. © 2010 Wiley‐Liss, Inc.
Prevalence of autoantibodies in patients of psoriasis
Authors: Singh Sangeeta , Singh Usha , Singh Sanjay
Published: January 2010

Psoriasis is a common chronic inflammatory disease of the skin and joints. Autoantibodies have been reported in psoriasis patients. Objective of the study was to see the prevalence of various autoantibodies in patients of psoriasis and its correlation with gender, age, and type. Anti‐nuclear antibody and antibody to double‐stranded deoxyribonucleic acid were studied by indirect enzyme linked immunosorbent assay, rheumatoid factor was done by latex agglutination, whereas anti‐thyroid microsomal antibody (anti‐TMA) was by gelatin agglutination method. About 28.8% of psoriasis cases were positive for atleast one autoantibody. Age of onset (P=0.033) and types of psoriasis (P=0.037) had significant association with gender. Anti‐double‐stranded deoxyribonucleic acid (P=0.029) and anti‐thyroid microsomal antibody (P=0.002) had significant association with types of psoriasis. Gender wise distribution of psoriasis in age group had significant (P=0.03) association with anti‐TMA. This study concludes that the autoantibodies are found to be present in psoriasis patients or latent autoimmune diseases develop in psoriasis patients without any clinical symptoms. J. Clin. Lab. Anal. 24:44–48, 2010. © 2010 Wiley‐Liss, Inc.
Radiosynthesis of 13N‐labeled thalidomide using no‐carrier‐added [13N]NH3
Authors: Kumata Katsushi , Takei Makoto , Ogawa Masanao , Yui Joji , Hatori Akiko , Suzuki Kazutoshi , Zhang Ming‐Rong
Published: January 2010

Recent studies revealed that thalidomide (1) has unique and broad pharmacological effects on multi‐targets although the application of 1 in therapy is still controversial. In this study, we synthesized nitrogen‐13‐labeled thalidomide ([13N]1) as a potential positron emission tomography (PET) probe using no‐carrier‐added [13N]NH3 as a labeling agent. By use of an automated system, [13N]1 was prepared by reacting N‐phthaloylglutamic anhydride (2) with [13N]NH3, following by cyclization with carbonyldiimidazole in a radiochemical yield of 56±12% (based on [11N]NH3, corrected for decay) and specific activity of 49±24 GBq/µmol at the end of synthesis (EOS). At EOS, 570–780 MBq (n=7) of [13N]1 was obtained at a beam current of 15 µA after 15 min proton bombardment with a synthesis time of 14 min from the end of bombardment. Using a small animal PET scanner, preliminary biodistribution of [13N]1 in mice was examined. Copyright © 2010 John Wiley & Sons, Ltd.
Functional implications of dicynodont cranial suture morphology
Authors: Jasinoski Sandra C. , Rayfield Emily J. , Chinsamy Anusuya
Published: January 2010

Cranial suture morphology of Lystrosaurus and the generalized dicynodont Oudenodon was investigated to determine the strain environment during mastication, which in turn may indicate a difference in cranial function between the two taxa. Finite element (FE) analysis indicated that less strain accumulated in the cranium of Lystrosaurus during orthal bite simulations than in Oudenodon. Despite the overall difference in strain magnitude, moderate to high FE‐predicted strain accumulated in similar areas of the cranium of both taxa. The suture morphology in these cranial regions of Lystrosaurus and Oudenodon was investigated further by examination of histological sections and supplemented by observations of serial sections and computed tomography (CT) scans. The predominant type of strain from selected blocks of finite elements that contain sutures was determined, enabling comparison of suture morphology to strain type. Drawing from strain‐suture correlations established in extant taxa, the observed patterns of sutural morphology for both dicynodonts were used to deduce cranial function. The moderate to high compressive and tensile strain experienced by the infraorbital bar, zygomatic arch, and postorbital bar of Oudenodon and Lystrosaurus may have been decreased by small adjustive movements at the scarf sutures in those regions. Disparities in cranial suture morphology between the two taxa may reflect differences in cranial function. For instance, the tongue and groove morphology of the postorbital‐parietal suture in Oudenodon could have withstood the higher FE‐predicted tensile strain in the posterior skull roof. The scarf premaxilla‐nasal suture of Lystrosaurus provided an additional region of sutural mobility in the anterior surface of the snout, suggesting that Lystrosaurus may have employed a different biting regime than Oudenodon. The morphology of several sutures sampled in this study correlated with the FE‐predicted strain, although other cranial functional hypotheses remain to be tested. J. Morphol., 2010. © 2010 Wiley‐Liss, Inc.
Identification of Merkel cell polyomavirus in the lower respiratory tract of Italian patients
Authors: Babakir‐Mina Muhammed , Ciccozzi Massimo , Lo Presti Alessandra , Greco Francesco , Perno Carlo Federico , Ciotti Marco
Published: January 2010

Merkel cell polyomavirus (MCPyV) has been found to be integrated monoclonally in a rare skin cancer named Merkel cell carcinoma. More recently, MCPyV has been detected in the upper respiratory tract of pediatric and adult patients. However, the mode of transmission and pathogenic role of MCPyV in the respiratory system has not been determined. In this study, MCPyV was sought in the lower respiratory tract of adult patients admitted to the hospital. MCPyV DNA was detected in 15 (17.24%) out of 87 lower respiratory tract samples. Most of the patients with MCPyV were over 50 years old. Nucleotide sequence of the t‐antigen of MCPyV identified in respiratory secretions showed a homology to those found in Merkel cell carcinoma. In addition, phylogenetic analysis undertaken on the t‐antigen sequences of Italian isolates and other MCPyVs identified in healthy and cancer tissues showed that all these isolates belonged to the same clade. Selective pressure analysis for the t‐antigen revealed the presence of five sites under positive selection (ω = 4.3), with a posterior probabilities above 0.99. The α parameter of the gamma distribution was 0.01, showing that this distribution has a characteristic L‐shape and suggesting a strong nucleotide substitution rate heterogeneity across sites. This study shows that MCPyV can infect the lower respiratory tract, but further investigations are needed to define its pathogenic role in respiratory diseases. J. Med. Virol. 82:505–509, 2010. © 2010 Wiley‐Liss, Inc.
Corrosion inhibition of 70Cu–30Ni alloy in LiBr + ethylene glycol + H2O mixtures by inorganic compounds
Authors: Ramirez‐Arteaga M. A. , Gonzalez‐Rodriguez J. G. , Rosales I. , Dominguez‐Patiño G. , Martinez‐Villafañe A. , Neri‐Florez M. A.
Published: January 2010

The corrosion inhibition of a 70 wt% Cu–30Ni alloy in a 55 wt% lithium bromide (LiBr) + ethylene glycol + H2O by inorganic inhibitors has been evaluated at different temperatures by using electrochemical techniques. Inhibitors used included lithium chromate (Li2CrO4), lithium molybdate (LiMoO4), and lithium nitrate (LiNO3), in a concentration of 5 ppm at 25, 50, and 80 °C. Employed techniques included potenthiodynamic polarization curves, linear polarization resistance, and potentiostatic measurements. Results have shown that the alloy had an active–passive behavior at 25 and 50 °C, and the passive film properties were improved with the addition of inhibitors, whereas at 80 °C the inhibitors did not have any effect. Similarly, in general terms, the best corrosion performance at 25, 50, and 80 °C was obtained by adding Li2CrO4, LiNO3, and LiMoO4, respectively. However, the alloy was not susceptible to pitting corrosion in presence of inhibitors but it was highly susceptible towards pitting type of corrosion in absence of inhibitors.
Improvement in corrosion resistance of commercial pure titanium for the enhancement of its biocompatibility
Authors: Mohsen Q. , Fadl‐Allah S. A.
Published: January 2010

A new surface modification protocol encompassing an anodization treatment has been developed to improve the surface properties of biomedical titanium. Anodization in presence of nickel sulfate is one of a good way to improve the resistance of commercial pure titanium (cp‐Ti) in phosphate saline buffer solution (PSB). The potentiostatic behavior of anodized titanium in sulfuric acid with nickel sulfate differed markedly from that of titanium anodized in sulfuric acid free from nickel sulfate. Polarization and electrochemical impedance spectroscopy (EIS) recorded an increase in the corrosion resistance of the passive film. Scanning electron microscopy (SEM) and energy diffraction X‐ray (EDX) analysis were used to investigate the morphology and structure of the anodized film in absence and in presence of nickel sulfate. On the other hand, sealed anodized titanium samples exposed to PSB for up to 3 days have been studied by EIS to obtain detailed information concerning the electrochemical properties of sealed anodized titanium. An equivalent circuit that reproduces the impedance results of porous cp‐Ti oxide (TiO2) films is proposed. These observations indicate that anodization of cp‐Ti in presence of nickel sulfate and sealing the anodized film can serve as a simple low‐temperature method to enhance the corrosion resistance of cp‐Ti when used as an implant material.
Stimulatory effects of the soy phytoestrogen genistein on noradrenaline transporter and serotonin transporter activity
Authors: Toyohira Yumiko , Ueno Susumu , Tsutsui Masato , Itoh Hideaki , Sakai Norio , Saito Naoaki , Takahashi Kojiro , Yanagihara Nobuyuki
Published: January 2010

We examined the effects of genistein, one of the major soy phytoestrogens, on the activity of noradrenaline transporter (NAT) and serotonin transporter. Treatment with genistein (10 nM–10 μM) for 20 min stimulated [3H]noradrenaline (NA) uptake by SK‐N‐SH cells. Genistein also stimulated [3H]NA uptake and [3H]serotonin uptake by NAT and serotonin transporter transiently transfected COS‐7 cells, respectively. Kinetics analysis of the effect of genistein on NAT activity in NAT‐transfected COS‐7 cells revealed that genistein significantly increased the maximal velocity of NA transport with little or no change in the affinity. Scatchard analysis of [3H]nisoxetine binding to NAT‐transfected COS‐7 cells showed that genistein increased the maximal binding without altering the dissociation constant. Although genistein is also known to be an inhibitor of tyrosine kinases, daidzein, another soy phytoestrogen and an inactive genistein analogue against tyrosine kinases, had little effect on [3H]NA uptake by SK‐N‐SH cells. The stimulatory effects on NAT activity were observed by treatment of tyrphostin 25, an inhibitor of epidermal growth factor receptor tyrosine kinase, whereas orthovanadate, a protein tyrosine phosphatase inhibitor, suppressed [3H]NA uptake by NAT‐transfected COS‐7 cells. These findings suggest that genistein up‐regulates the activity of neuronal monoamine transporters probably through processes involving protein tyrosine phosphorylation.
Neuroprotection induced by vitamin E against oxidative stress in hippocampal neurons: Involvement of TRPV1 channels
Authors: Crouzin Nadine , de Jesus Ferreira Marie‐Céleste , Cohen‐Solal Catherine , Barbanel Gérard , Guiramand Janique , Vignes Michel
Published: January 2010

Pretreatment of cultured hippocampal neurons with a low concentration of alpha‐tocopherol (α‐TP), the major component of vitamin E, results in a long‐lasting protection against oxidative damages, via genomic effects. This neuroprotection is associated with the attenuation of a calcium influx triggered by oxidative agents such as Fe2+ ions. This Ca2+ influx is supported by a TRP‐like channel, also partly involved in capacitive calcium entry within neurons. Here, we evidence the contribution of TRPV1 channels in this mechanism. TRPV1 channels are activated by various agents including capsaicin, the pungent component of hot chili peppers and blocked by capsazepine (CPZ) or 5′‐iodo‐resiniferatoxin. Both TRPV1 inhibitors strongly reduced Fe2+ ion‐mediated toxicity and Ca2+ influx, in the same way as to α‐TP pretreatment. Moreover, CPZ also decreased capacitive calcium entry in hippocampal neurons. Finally, both CPZ and 5′‐iodo‐resiniferatoxin reduced spontaneous excitatory synaptic transmission; this depression of synaptic transmission being largely occluded in α‐TP‐pretreated neurons. In conclusion, in our experimental model, TRPV1 channels are involved in the Fe2+ ion‐induced neuronal death and a negative modulation of this channel activity by α‐TP pretreatment may account, at least in part, for the long‐lasting neuroprotection against oxidative stress.
Modal criteria for optimization of structures through active structural acoustic control
Authors: Besset S. , Jézéquel L.
Published: January 2010

This paper deals with modal criteria allowing optimization of structures through active structural acoustic control (ASAC) based on the independent modal strategy control (IMSC). The aim of the paper is to propose efficient criteria allowing to process optimization of structures by determining the most important modes to control considering only the location of the excitation on the structure. A generalized modal synthesis is used to study the coupled fluid–structure system. Modal criteria are proposed in order to determine the best choice for the controlled modes used in IMSC method. The way the ASAC will be applied is not discussed in the paper. Numerical simulations are computed to show the efficiency of the method, considering a simple vibroacoustic structure. Copyright © 2010 John Wiley & Sons, Ltd.
Surveillance of methadone‐related poisonings in Kentucky using multiple data sources
Authors: Bunn Terry L. , Yu Lei , Spiller Henry A. , Singleton Michael
Published: January 2010

Purpose

The methadone poisoning death rate for Kentucky in the year 2005 was the sixth highest in the US and increased 17‐fold from 1999 to 2005. The purpose of this study was to identify and characterize methadone related poisonings in Kentucky using multiple data sources: inpatient hospitalization discharge data, poison control center data, vital statistics mortality data, and Kentucky All Schedule Prescription Electronic Reporting (KASPER) data.

Methods

A descriptive analysis study was performed on Kentucky inpatient hospitalization discharge data, Kentucky Regional Poison Center (KRPC) data, Kentucky vital statistics mortality data, and KASPER data.

Results

While methadone prescription rates decreased from a peak of 27 prescriptions per 1000 population in the year 2003 to 21 in 2007, there was a statistically significant increase in inpatient hospitalization rates, and KRPC call rates (years 2001–2007), and in mortality rates (years 2001–2005). The highest methadone related inpatient hospitalization rates and mortality rates were observed in the rural Appalachian region of Kentucky. Inpatient methadone related hospitalizations occurred most frequently among males from 25 to 34 years of age and among females from 35 to 44 years of age. Medicare and Medicaid were billed for over half of the patients over the age of 34 hospitalized for methadone related poisoning. The expected payer source for six of the inpatient hospitalization patients was workers' compensation, mostly due to unintentional methadone poisonings at work.

Conclusions

Utilizing multiple data sources, the results of this study show that unintentional and intentional methadone related poisonings are a continuing and escalating problem in Kentucky, particularly in the Appalachian region. Copyright © 2010 John Wiley & Sons, Ltd.
Distress, anxiety, depression, and emotional well‐being in African‐American men with prostate cancer
Authors: Nelson Christian J. , Balk Eliana M. , Roth Andrew J.
Published: January 2010

Objective: African‐American men have an incidence rate of prostate cancer 60% higher than Caucasian men. Over one‐quarter of men with prostate cancer experience significant distress, yet psychosocial research has rarely focused on African‐American men. This study presents novel data on emotional well‐being, distress, anxiety, and depression in African‐American men with prostate cancer.

Methods: This archival research combined two databases (N=385 and N=367) comprised of 55 African‐American men with prostate cancer. Quality of life was assessed with the Functional Assessment of Cancer Therapy, distress was measured with the Distress Thermometer, and anxiety and depression were measured with the Hospital Anxiety and Depression Scale. African‐American and Caucasian men were matched on age, education, and stage of disease, and compared on emotional well‐being, distress, anxiety, and depression.

Results: The mean age of the 55 African‐American was 63 years old. In non‐matched comparison, African‐American men had elevated levels of distress, anxiety, and depression similar to Caucasian men. African‐American men reported high levels of clinically significant distress (>31%) and anxiety (>23%). However, after matching the African‐American and Caucasian men, African‐American men reported higher mean scores on emotional well‐being (p<0.05) and a lower percentage of African‐American men displayed clinically significant depressive symptoms (p<0.05) compared with Caucasian men.

Conclusions: After matching the sample, African‐American men seem to display a sense of resilience, demonstrating greater emotional well‐being and a lower incidence of clinically significant depressive symptoms, compared with Caucasian men. This is consistent with cross‐cultural research outside of prostate cancer. Continued research is needed to further elucidate the concept of resiliency in African‐American men with prostate cancer. Copyright © 2010 John Wiley & Sons, Ltd.
Proteomics of bacterial pathogenicity: Therapeutic implications
Authors: Windle Henry J. , Brown Paul A. , Kelleher Dermot P.
Published: January 2010

Identification of the molecular mechanisms of host–pathogen interaction is becoming a key focus of proteomics. Analysis of these interactions holds promise for significant developments in the identification of new therapeutic strategies to combat infectious diseases, a process that will also benefit parallel improvements in molecular diagnostics, biomarker identification and drug discovery. This review highlights recent advances in functional proteomics initiatives in infectious disease with emphasis on studies undertaken within physiologically relevant parameters that enable identification of the infectious proteome rather than that of the vegetative state. Deciphering the molecular details of what constitutes physiologically relevant host–pathogen interactions remains an underdeveloped aspect of research into infectious disease. The magnitude of this deficit will be largely influenced by the ease with which model systems can be established to investigate such interactions. As the selective pressures exerted by the host on an infecting pathogen are numerous, the adequacy of certain model systems should be considered carefully.
Understanding dendritic cell biology and its role in immunological disorders through proteomic profiling
Authors: Ferreira Gabriela Bomfim , Mathieu Chantal , Overbergh Lut
Published: January 2010

Dendritic cells (DC) have always been present on the bright spot of immune research. They have been extensively studied for the last 35 years, and much is known about their different phenotypes, stimulatory capacity, and role in the immune system. During the last 15 years, great attention has been given to studies on global gene and protein expression profiles during the differentiation and maturation processes of these cells. It is well understood that studying the proteome, together with information on the role of protein post‐translational modifications (PTM), will reveal the real dynamics of a living cell. The rapid increase of proteomic studies during the last decade describing the differentiation and maturation process in DCs, as well as modifications brought by the use of different compounds that either increase or decrease their immunogenicity, reflects the importance of understanding the molecular processes behind the functional properties of these cells. In the present review, we will give an overview of proteomic studies focusing on DCs. Thereby we will concentrate on the importance of these studies in understanding DC behavior from a molecular point of view and how these findings have aided in understanding the differences in functional properties of these cells.
What stabilizes the 314‐helix in β3‐peptides? A conformational analysis using molecular simulation
Authors: Keller Bettina , Gattin Zrinka , van Gunsteren Wilfred F.
Published: January 2010

β‐Peptides are analogs of natural α‐peptides and form a variety of remarkably stable structures. Having an additional carbon atom in the backbone of each residue, their folded conformation is not only influenced by the side‐chain sequence but also and foremost by their substitution pattern. The precise mechanism by which the side chains interact with the backbone is, however, hitherto not completely known. To unravel the various effects by which the side chains influence the backbone conformation, we quantify to which extent the dihedral angles of a β3‐substited peptide with an additional methyl group on the central Cα‐atom can be regarded as independent degrees of freedom and analyze the distributions of these dihedral angles. We also selectively capture the steric effect of substituents on the Cα‐ and Cβ‐atoms of the central residue by alchemically changing them into dummy atoms, which have no nonbonded interactions. We find that the folded state of the β3‐peptide is primarily stabilized by a steric exclusion of large parts of the unfolded state (entropic effect) and only subsequently by mutual dependence of the ψ‐dihedral angles (enthalpic effect). The folded state of β‐peptides is stabilized by a different mechanism than that of α‐peptides. Proteins 2010. © 2010 Wiley‐Liss, Inc.
Molecular dynamics study of interaction and substrate channeling between neuron‐specific enolase and B‐type phosphoglycerate mutase
Authors: Hakobyan Davit , Nazaryan Karen
Published: January 2010

Phosphoglycerate mutase (PGM) and enolase are consecutive enzymes in the glycolytic pathway. We used molecular dynamics simulation to examine the interaction of human B‐type PGM (dPGM‐B) and neuron‐specific enolase (NSE). Specifically, we studied the interactions of 31 orientations of these enzymes by means of the effective energy function implicit solvation method. Interactions between active regions of the enzymes occurred preferentially, although the strongest interactions appeared to be between the back side of NSE and the active regions of dPGM‐B. Cleavage of 2PG from dPGM‐B was investigated, and the Ser14–Leu30 loop of dPGM‐B is suggested as a cleavage site and, likely, another entrance site of a ligand. Substrate channeling between the enzymes was observed when NSE with its active regions Leu11–Asn16, Arg49–Lys59, and Gly155–Ala158 covered the Ser14–Leu30 loop of dPGM‐B. Analyses of the results make us believe that the channeling between PGM and enolase “benefits” from weak interaction. The probability of formation of channeling favorable complex is estimated to be up to 5%, while functional interaction between NSE and dPGM‐B might be as high as 20%. NSE and dPGM‐B functional interaction seems not to be isotype specific. Proteins 2010. © 2010 Wiley‐Liss, Inc.
Stability of polar semiconductor heterostructures
Authors: Leitsmann R. , Bechstedt F. , Groiss H. , Schäffler F.
Published: January 2010

In the present paper we use an ab initio density functional theory approach to investigate the stability of differently terminated PbTe(rs)/CdTe(zb)(100) and ErAs(rs)/InGaAs2(zb)(100) heterostructures for different environmental conditions. While in PbTe/CdTesystems differently terminated interfaces are favored in ErAs/InGaAs2 heterostructure systems with two equivalent interface terminations are the most stable configuration. This behavior is the consequence of the less strong ionic character of InGaAs2 compared to CdTe (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Optical anisotropy of Si(111)‐(4 × 1)/(8 × 2)‐In nanowires calculated from first‐principles
Authors: Wippermann S. , Schmidt W. G. , Bechstedt F. , Chandola S. , Hinrichs K. , Gensch M. , Esser N. , Fleischer K. , McGilp J. F.
Published: January 2010

First‐principles calculations of the anisotropic optical response of Si(111)‐(4 × 1)(8 × 2)‐In from the mid‐infrared to the visible region are compared with recent experimental data. The experimental data show that the anisotropic Drude tail of the (4 × 1) room‐temperature phase is replaced by two peaks at 0.50eV and 0.72eV after the phase transition to the low‐temperature (8 × 2) structure took place.

The spectrum calculated from both intraband and interband transitions for the metallic zig‐zag chain model of the (4 × 1) phase accounts well for the room‐temperature data. The low‐temperature data are well explained on the basis of the semiconducting hexagon (8 × 2) model by interband transitions mainly from a region close the high‐symmetry line of the Brillouin zone (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
A hybrid approach to the surface biofunctionalization of nanostructured porous alumina
Authors: Silván Miguel Manso , González Ruy Sanz , Ruiz Josefa Predestinación García , Vélez Manuel Hernández
Published: January 2010

The application of nanostructured porous alumina templates as a solid support in biomedical assays requires a surface biofunctionalization process that has been addressed in this work by an hybrid aminopropyl‐triethoxysilane/tetraisopropyl‐orthotitanate (APTS/ TIPT) self assembled film. The nanostructured porous alumina templates are activated in a peroxide solution before immersion in the biofunctionalizing APTS/TIPT solution. The biofunctionalization process was followed up by UV‐vis spectroscopy, which confirmed the modification of the dielectric structure of the alumina surface. The influence of the biofunctionalization step in an immunological assay was carried out by fluorescence microscopy. Results confirm the gain in activity after the immobilization of an FITC labelled mouse Igg. Specific biological recognition in a bovine serum albumin (BSA)‐antiBSA assay is proved afterwards by shifts observed in the reflectance interferograms thus providing a fast biosensing transducer platform. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Kelvin‐probe studies of n‐conductive organic field‐effect transistors during operation
Authors: Lüttich Franziska , Lehmann Daniel , Graaf Harald , Zahn Dietrich R. T. , Borczyskowski Christian von
Published: January 2010

We report on our investigations of the structural and electronic properties of n‐conductive organic field‐effect transistors (OFETs). For this purpose we employed the atomic force microscopy (AFM) and Kelvin‐probe force microscopy (KPFM) in dual frequency mode. This study facilitates the determination of the local potential in the channel of active OFETs. We studied the influence of insulator treatment on the electrical potential and field distribution within the channel using a self‐assembled monolayer of N‐octadecyltrichlorosilane (OTS). For the investigated OFETs we used air‐stable and electron conducting N,N′‐bis(n‐octyl)‐dicyanoperylene‐3,4:9,10‐bis(dicarboximide) (PDI‐8CN2). It appears that the insulator treatment improves the performance even if the surface topography did not change. These results can lead to a better understanding of the charge transport and injection and pave the way towards the optimisation of the electronical properties of active organic devices (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Molecular and biomolecular interfaces to metal oxide semiconductors
Authors: Hamers Robert J. , Chambers Scott A. , Evans Paul G. , Franking Ryan , Gerbec Zachary , Gopalan Padma , Kim Heesuk , Landis Elizabeth C. , Li Bo , McCoy Michael W. , Ohsawa Takeo , Ruther Rose
Published: January 2010

Previous work has shown that organic alkenes will graft to covalent semiconductors such as diamond and silicon. Here, we demonstrate that organic alkenes can be grafted to the surfaces of metal oxide semiconductors, including TiO2 in nanocrystalline thin films and as single‐crystal anatase(001) epitaxial films grown on SrTiO3(001) substrates. The resulting layers can be used as a starting point for linking biomolecules such as DNA to metal oxide surfaces. Initial results are presented showing that this chemistry can also be applied to graft molecular layers to zirconium oxide thin films. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Graphical displays for clarifying how allocation ratio affects total sample size for the two sample logrank test
Authors: Saville Benjamin R. , Kim Yong S. , Koch Gary G.
Published: January 2010

For time‐to‐event data, the power of the two sample logrank test for the comparison of two treatment groups can be greatly influenced by the ratio of the number of patients in each of the treatment groups. Despite the possible loss of power, unequal allocations may be of interest due to a need to collect more data on one of the groups or to considerations related to the acceptability of the treatments to patients. Investigators pursuing such designs may be interested in the cost of the unbalanced design relative to a balanced design with respect to the total number of patients required for the study. We present graphical displays to illustrate the sample size adjustment factor, or ratio of the sample size required by an unequal allocation compared to the sample size required by a balanced allocation, for various survival rates, treatment hazards ratios, and sample size allocation ratios. These graphical displays conveniently summarize information in the literature and provide a useful tool for planning sample sizes for the two sample logrank test. Copyright © 2010 John Wiley & Sons, Ltd.
A DFT study of acetonitrile adsorption and decomposition on the TiO2 (110) surface
Authors: Zou Xiu‐Juan , Ding Kai Ning , Zhang Yong Fan , Li Jun Qian
Published: January 2010

The adsorption and decomposition of acetonitrile on the TiO2 (110) surface have been investigated with first principles calculations. Our results reveal that both CN and CC bonds of acetonitrile become weakened after adsorption. Acetonitrile behaves as an electron donor, and electrons transfer from acetonitrile to substrate is obvious. The reaction mechanism of further decomposition of acetonitrile on TiO2 (110) surface is also investigated, and the result shows that acetonitrile can decompose into CH3 and CN fragments and form OCH3 and NCO groups on the TiO2 (110) surface, which consists with the experimental results. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Theoretical investigation of solvent effects on tautomeric equilibrium of 2‐diazo‐4,6‐dinitrophenol
Authors: Liu Yan , Du Hongchen , Wang Guixiang , Gong Xuedong , Wang Lianjun , Xiao Heming
Published: January 2010

The density functional theory has been used to study the tautomeric equilibrium of 2‐diazo‐4,6‐dinitrophenol(DDNP) in the gas phase and in 14 solvents at the B3LYP/6‐31G* level. The solvent effects on the tautomeric equilibria were investigated by the self‐consistent reaction field theory (SCRF) based on conductor polarized continuum model (CPCM) in apolar and polar solvents and by the hybrid continuum‐discrete model in protic solvent, respectively. Solvent effects on the computed molecular properties, such as molecular geometries, dipole moments, ELUMO, EHOMO, total energies for DDNP tautomers and transition state, tautomerization energies and solvation energies have been found to be evident. The tautomeric equilibrium of DDNP is solvent‐dependent to a certain extent. The tautomer I (cyclic azoxy form) is preferred in the gas phase, while in nonpolar solvents tautomer I and II (quinold form) exist in comparable amounts, and in highly polar solvents, the tautomeric equilibrium is shifted in favor of the more polar tautomer II. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Theoretical study on the interaction of sulfur‐ and aminopyridine‐containing chelating resins with Hg(II) and Pb(II)
Authors: Niu Yuzhong , Feng Shengyu , Qu Rongjun , Ding Yunqiao , Wang Dengxu , Wang Yike
Published: January 2010

The geometries and energetics of complexes of Hg(II) and Pb(II) with sulfur‐ and aminopyridine‐containing chelating resin including crosslinked polystyrene immobilizing 2‐aminopyridine via sulfur‐containing (PVBS‐AP), sulfoxide‐containing (PVBSO‐AP), and sulfone‐containing (PVBSO2‐AP) spacer arms have been investigated theoretically, and thus interactions of the metal ions with chelating resins were evaluated. The results indicate that PVBS‐AP behaves as a tridentate ligand to coordinate with the metal ions by S and two N atoms to form chelating compounds with S atom playing a dominant role in the coordination, whereas PVBSO‐AP and PVBSO2‐AP interact with metal cations, respectively, in a tricoordinate manner by O and two N atoms forming chelating complexes. Furthermore, it is revealed that O and N2 atoms of PVBSO‐AP are the main contributor of coordination to Hg(II), whereas N2 atom of PVBSO2‐AP is mainly responsible for the coordination to Hg(II). For PVBSO‐AP‐Pb2+ and PVBSO2‐AP‐Pb2+ complex, the coordination is dominated by the synergetic effect of N1, N2, and O atoms. Natural bond orbital and second‐order perturbation analyses suggest that the charge transfer from the chelating resins to metal ions is mainly dominated by the interactions of lone pair of electrons of the donor atoms with the unoccupied orbitals of metal ions. Hg(II) complexes exhibit larger binding energies than the corresponding Pb(II) complexes, implying the chelating resins exhibit higher affinity toward Hg(II), which is consistent with the experimental results. Combined the theoretical and experimental results, further understanding of the structural information of the complexes and the coordination mechanism was achieved. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Computational study of FOX‐7 synthesis in a solvated reaction system
Authors: Liu Min‐Hsien , Cheng Ken‐Fa , Chen Cheng , Hong Yaw‐Sun
Published: January 2010

Ethene and two kinds of nitrating reagents (HNO3 and N2O5) in a variety of solvents were included in respective molecular systems, and each underwent a two‐stage electrophilic and free radical nitro‐substitution reaction to obtain the corresponding nitroethene compounds. Subsequent halogenation (using Cl2 and Br2) and amination (using NH3) were then performed in solvents, also by electrophilic and radical substitution, to produce the desired 1,1‐diamino‐2,2‐dinitroethene (FOX‐7) derivatives. The reaction energy barrier in the nitration stage for obtaining each kind of mononitro ethene exhibited a stepwise decreasing trend when the reaction was carried out in H2O‐solvated and CH3OH‐solvated systems, no matter what nitrating agent was used. Related energy barrier data showed that the nitration reaction is more feasible in an H2O‐solvated than a CH3OH‐solvated system. The modeling results suggested that N2O5 is the better agent for nitration to proceed in water, bromine is suitable for halogenation, and the bromine derivatives are convenient for further amination in an H2O‐solvated system. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Critical investigation on the pseudobond approach for QM/MM and fragment‐based QM methods
Authors: Exner Thomas E.
Published: January 2010

In mixed quantum mechanical/molecular mechanical and fragment‐based quantum chemical calculations an accurate treatment of bonds, which are cut to build the fragments, is greatly desired so that the structural and electronic properties of the fragment resemble the properties of the original molecule as accurately as possible. Many different methods have been proposed in the literature to deal with bond fragmentation. One of these methods, the pseudobond approach of Zhang et al. (J Chem Phys, 1999, 110, 46), is analyzed in this work. Reparameterizations were conducted for different training sets and diviations in various molecular properties were used as the objective function of the optimazation process. Most of these parameterizations, including the original one, show good performance in reproducing the structures of five substituted ethane molecules and 17 amino acids, as well as in the energy calculation of an oligopeptide based on our fragment‐based quantum chemical approach: the field‐adapted adjustable density matrix assembler. Nevertheless, none of the parameterizations shows significant and consistent improvement over simple capping hydrogen atoms, despite the simplicity of that approach. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Theoretical study of third‐row transition metal monofluorides
Authors: Kalamse Vijayanand , Wadnerkar Nitin , Chaudhari Ajay
Published: January 2010

The 5d‐metal (excluding La) monofluorides were studied using second order Moller‐Plesset (MP2) perturbation theory. The basis set used was Stuttgart/Dresden (SDD) effective core potentials (ECPs). The ground state multiplicity for these dimers was obtained. The cation and anion of these dimers were also studied at the same level of theory. Relative stability, atomic charges, electron affinity, ionization potential, binding energy (BE), vibrational frequencies, and electronic configuration for these dimers were also obtained. The properties of the neutral dimers were compared with those of their anion and cation. The electronic states of each neutral dimer as well as its ions at their ground state were also defined. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
A DFT study of a novel oxime anticancer trans platinum complex: Monofunctional and bifunctional binding to purine bases
Authors: Xu Zhijuan , Zhou Lixin
Published: January 2010

The first and second substitution reactions binding of the anticancer drug trans‐[Pt((CH3)2CNOH)((CH3)2CHNH2)Cl2] to purine bases were studied computationally using a combination of density functional theory and isoelectric focusing polarized continuum model approach. Our calculations demonstrate that the trans monoaqua and diaqua reactant complexes (RCs) can generate either trans‐ or cis‐monoadducts via identical or very similar trans trigonal‐bipyramidal transition‐state structures. Furthermore, these monoadducts can subsequently close by coordination to the adjacent purine bases to form 1,2‐intrastrand Pt‐DNA adducts and eventually distort DNA in the same way as cisplatin. Thus, it is likely that the transplatin analogues have the same mechanism of anticancer activity as cisplatin. For the first substitutions, the activation free energies of monoaqua complexes are always lower than that of diaqua complexes. The lowest activation energy for monoaqua substitutions is 16.2 kcal/mol for guanine and 16.5 kcal/mol for adenine, whereas the lowest activation energy for diaqua substitutions is 17.1 kcal/mol for guanine and 25.9 kcal/mol for adenine. For the second substitutions, the lowest activation energy from trans‐monoadduct to trans‐diadduct is 19.1 kcal/mol for GG adduct and 20.7 kcal/mol for GA adduct, whereas the lowest activation energy from cis‐monoadduct to cis‐diadduct is 18.9 kcal/mol for GG adduct and 18.5 kcal/mol for GA adduct. In addition, the first and second substitutions prefer guanine over adenine, which is explained by the remarkable larger complexation energy for the initial RC in combination with lower activation energy for the guanine substitution. Overall, the hydrogen‐bonds play an important role in stabilizing these species of the first and second substitutions. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Contractual and policy challenges to developing ecocities
Authors: Gunawansa Asanga
Published: January 2010

Development of ecocities is one of the recent responses to climate change. What is envisaged in such developments is the creation of cities that are responsive to the surrounding environment in terms of pollution control, sustainable land use, mitigation of climate change and adaptation to changing climate conditions. Development of such cities from scratch or the conversion of existing cities into ecocities will be no easy task. The enormous financial and technological resources required for such developments may lead governments to rely on private sector participation in the development and management process of such cities. This paper argues that the concept of developing ecocities requires not only the successful completion of a project, but also the long‐term maintenance of the sustainable features and their acceptance by the public. Thus, the paper points out that, in addition to the environmental sustainability concerns, the financial viability of the project, cultural considerations, community needs, capacity for future maintenance of the city and availability of a suitable regulatory and administrative framework for the administration of the city are important considerations. Further, the paper argues that the use of a traditional public–private‐partnership (PPP) model of project development may not be a suitable vehicle for developing ecocities. Copyright © 2010 John Wiley & Sons, Ltd and ERP Environment.