bluuebunny/crossref_metadata_2025_split huggingface dataset:
Chemical Characterization and Genetic Relationships among Ocimum basilicum L. Cultivars
Authors: Liber Zlatko , Carović‐Stanko Klaudija , Politeo Olivera , Strikić Frane , Kolak Ivan , Milos Mladen , Satovic Zlatko 
Published: November 2011

AbstractTwenty‐seven Ocimum basilicum cultivars were subjected to a chemical characterization of essential oil components by gas chromatography/mass spectrometry (GC/MS) and a genetic characterization using the amplified fragment‐length polymorphism (AFLP) technique. Since the same 27 accessions had previously been classified into six morphotypes, these analyses allowed us to make detailed comparisons of chemistry, genetics, and morphology. The chemical composition and morphology of the studied cultivars appeared to have a strong genetic component. The AFLP analysis revealed a distinction between the green and purple morphotypes. The green morphotypes predominantly utilized the terpene biosynthetic pathway, while most purple morphotypes primarily utilized the phenylpropene biosynthetic pathway. The GC/MS analysis led to identification of 87 volatiles. Among the 27 cultivars, five chemotypes were identified. A detailed characterization of the essential oil constituents indicated the existence of both specific combinations of compounds and ‘private’ compounds with the potential to be used in many aspects of human life. The established relationship between a genetic profile, chemical composition, and morphology represents an important step in future breeding programs and in the cultivation of this species.
Hierarchical Mesoporous Zeolites: Direct Self‐Assembly Synthesis in a Conventional Surfactant Solution by Kinetic Control over the Zeolite Seed Formation
Authors: Zhu Yan , Hua Zile , Zhou Jian , Wang Lijun , Zhao Jinjin , Gong Yun , Wu Wei , Ruan Meiling , Shi Jianlin 
Published: November 2011

AbstractBy kinetic control over the zeolite seed formation, we report the direct fabrication of hierarchical mesoporous zeolites using hexadecyl trimethyl ammonium bromide (CTAB) as the soft template in a conventional solution route. Nanometer‐sized, subnanocrystal‐type zeolite seeds with a high degree of polymerization are essential to prevent the formation of a separate amorphous mesoporous phase and the phase separation between the mesophase and zeolite crystals in the presence of CTAB and a certain amount of ethanol. The mechanisms for the formation of hierarchically porous zeolites in the solution process, including the effect of mother liquid aging, formation of subnanocrystal zeolite seeds and their self‐assembly effect with CTAB, and the role of ethanol are proposed and discussed in detail. The prepared mesoporous ZSM‐5 zeolite showed much higher catalytic activity than conventional counterparts for aldol condensations involving large molecules, especially in the synthesis of vesidryl.
Molecular Interactions between Glycopeptide Vancomycin and Bacterial Cell Wall Peptide Analogues
Authors: Xing Bengang , Jiang Tingting , Wu Xiangyang , Liew Roushen , Zhou Jie , Zhang Dawei , Yeow Edwin K. L. 
Published: November 2011

AbstractThe molecular interactions of the glycopeptide antibiotic vancomycin (Van) with bacterial cell wall analogues N,N′‐diacetyl‐L‐Lys‐D‐Ala‐D‐Ala (Ac2KdAdA) and N,N′‐diacetyl‐L‐Lys‐D‐Ala‐D‐Lac (Ac2KdAdL) were investigated in neat water, phosphate buffer and HEPES buffer by using fluorescence correlation spectroscopy (FCS) and molecular dynamics (MD) simulations. The FCS determined dissociation constants (kd) show that the intrinsic binding affinity between Van and the drug‐sensitive peptide ligand Ac2KdAdA remains invariant when the solvent is changed from neat water to either PBS or HEPES buffer; this demonstrates that there are no obvious solvent effects on the association between Van and Ac2KdAdA due to the strong intermolecular interaction between the two moieties. When compared to Ac2KdAdA, a significantly larger kd value was observed for the binding between the drug‐resistant peptide ligand Ac2KdAdL and Van. Furthermore, the kd increased by about 8‐ to 11‐times when the solvent was changed from neat water to 10 mM phosphate/HEPES buffer. The stability of the Ac2KdAdL–Van complex was dependent on the concentration of the buffer and kd increases as the concentration of either phosphate ions or HEPES increased until an equilibrium was attained. Both FCS and MD simulation studies clearly showed that the components constituting the buffer solution (e.g., phosphate ions and HEPES) are involved in molecular interactions with the binding pocket of Van and they profoundly affect the intrinsic stability of the complex formed between the low‐affinity Ac2KdAdL and Van. These results could help us to better understand the detailed structure and activity of glycopeptide antibiotic derivatives toward bacterial cell wall peptide analogues, and can further facilitate the development of new drug candidates against drug‐resistant bacterial strains.
New Insights into Cyclobutenone Rearrangements: A Total Synthesis of the Natural ROS‐Generating Anti‐Cancer Agent Cribrostatin 6
Authors: Mohamed Mubina , Gonçalves Théo P. , Whitby Richard J. , Sneddon Helen F. , Harrowven David C. 
Published: November 2011

AbstractAryl‐ and heteroarylcyclobutenone rearrangements proceed in excellent yield under continuous‐flow conditions. The former shows a Hammett correlation with σI providing strong evidence that electrocyclisation is the rate‐determining step and has a late transition state. The reaction has been modelled by using DFT and CCSD(T) methods, with the latter giving excellent correlation with the experimental rate constant. A short and efficient total synthesis of cribrostatin 6, an anti‐neoplastic and anti‐microbial agent, provides a topical demonstration of the value of this method.
Asymmetric Synthesis of Tetrahydroquinolines with Quaternary Stereocenters through the Povarov Reaction
Authors: Xie Mingsheng , Liu Xiaohua , Zhu Yin , Zhao Xiaohu , Xia Yong , Lin Lili , Feng Xiaoming 
Published: November 2011

AbstractThe asymmetric Povarov reaction with α‐alkyl styrenes as dienophiles was catalyzed by an N,N′‐dioxide L4–Sc(OTf)3 complex. Enantiopure tetrahydroquinoline derivatives with a quaternary stereocenter at the C4 position were synthesized for the first time. A wide variety of α‐alkyl styrenes and N‐aryl aldimines were tolerated in the reaction, to give excellent diastereo‐ (up to 99:1 d.r.) and enantioselectivities (92 to >99 % ee). In addition, the reaction could be performed on the gram scale without any loss of yield, diastereoselectivity, or enantioselectivity. An intermolecular hydrogen‐shift reaction was found to be a side reaction, which offered a method to synthesize the corresponding quinoline derivatives with chiral quaternary sterocenters.
A Fluorophoric‐Axle‐Based, Nonfluororescent, Metalloanti‐[3]Pseudorotaxane: Recovery of Fluorescence by Means of an Axle Substitution Reaction
Authors: Saha Subrata , Ravikumar I. , Ghosh Pradyut 
Published: November 2011

AbstractA Cu2+‐templated, multinuclear, nonfluorescent,anti‐[3]pseudorotaxane was synthesized on a fluorophoric axle. The Cu2+‐templated [3]pseudorotaxane was characterized by the electrospray ionization mass spectroscopy (ESI‐MS), UV/Vis and EPR spectroscopy, and single‐crystal X‐ray data. The ESI‐MS showed peaks that support the formation of [3]pseudorotaxane. The UV/Vis spectrum of [3]pseudorotaxane in CH3CN showed a characteristic d–d band of a Cu2+complex at 650 nm. Further, the X‐band in the EPR spectrum of [3]pseudorotaxane suggested a distorted square‐pyramidal geometry of Cu2+. Importantly, formation of the [3]pseudorotaxane was confirmed by the single‐crystal X‐ray structural analysis, which showed that one fluorophoric axle was threaded into two Cu2+macrocyclic wheels (MC‐Cu2+) with ananticonformation. The UV/Vis and fluorescence titration experiments were carried out to follow the solution‐state formation of [3]pseudorotaxane by MC‐Cu2+and fluorophoric axle in CH3CN. In both studies, the sigmoidal curve fit supported the formation of 1:2 complex of the fluorophoric axle and MC‐Cu2+complex. Secondly, the release of the fluorophoric axle from the nonfluorescent [3]pseudorotaxane through the formation of a [2]pseudorotaxane was demonstrated by titrating a solution of the [3]pseudorotaxane with a stronger bidentate chelating ligand, such as 1,10‐phenanthroline (Phen). Substitution of the fluorophoric axle from the [3]pseudorotaxane with about 100 % efficiency was achieved by the addition of approximately two equivalents of Phen, and the formation of a Phen‐threaded [2]pseudorotaxane was established by ESI‐MS of the resulting solution and a single‐crystal X‐ray study. Axle substitution was also confirmed by a fluorescence titration experiment, which showed a step‐wise recovery of the fluorescence intensity of the fluorophoric axle. The association constants for the formation of the [3]‐ and [2]pseudrotaxanes were calculated from the fluorescence and UV/Vis data. In addition, 2,2′‐bipyridine (BPy), which is a relatively weaker bidendate chelating ligand compared to Phen, showed an inefficient and incomplete axle substitution of the [3]pseudorotaxane, although BPy previously showed the formation of [2]pseudrotaxane with the MC‐Cu2+wheel in solution and ESI‐MS studies. In this context, the formation of a BPy‐threaded [2]pseudrotaxane was further established by single‐crystal X‐ray diffraction study.
Cyto‐ and chemoarchitecture of the hypothalamic paraventricular nucleus in the C57BL/6J male mouse: A study of immunostaining and multiple fluorescent tract tracing
Authors: Biag Jonathan , Huang Yi , Gou Lin , Hintiryan Houri , Askarinam Asal , Hahn Joel D. , Toga Arthur W. , Dong Hong‐Wei 
Published: November 2011

AbstractA composite confocal photomicrograph showing the organization an topographic relations of specific neuronal populations in the hypothalamic paraventricular nucleus (PVH) of a C57BL/6malemouse. One population of PVH neurons (presumptive neuroendocrine) was identified by immunocytochemical detection of the retrograde tracer Fluorogold (FG; green) following its injection in to the tail vein; a second population of PVH neurons (presumptive preautonomic) was back‐labeled following upper thoracic level spinal cord injection of the retrograde tracer Fast Blue (FB; blue). Subsequently, distinct populations of oxytocin (OXY; red)‐ and vasopressin (VAS; magenta)‐ expressing neurons were identified immunocytochemically. At this PVH level neurons labeled only with FG (green) include numerous presumptive parvicellular neuroendocrine neurons. None of the FB (blue) back‐labeled neurons were immunopositive for OXY or VAS at this PVH level; however all of the OXY‐ and VAS immunopositive neurons were back‐labeled with FG, although the labeling intensity varied. Thus, OXY‐expressing FG labeled neurons appear red/yellow, whereas VAS‐expressing FG labeled neurons appear magenta/white. The Journal of Comparative Neurology, Volume 520, Number 1, pages 6–33.
Parallel stochastic simulations with rigorous distribution of pseudo‐random numbers with DistMe: Application to life science simulations
Authors: Reuillon Romain , Traore Mamadou K. , Passerat‐Palmbach Jonathan , Hill David R.C. 
Published: November 2011

SUMMARYThis paper presents an open source toolkit allowing a rigorous distribution of stochastic simulations. It is designed according to the state of the art in pseudo‐random numbers partitioning techniques. Based on a generic XML format for saving pseudo‐random number generator states, each state contains adapted metadata. This toolkit named DistMe is usable by modelers who are non‐specialists in parallelizing stochastic simulations, it helps in distributing the replications and in the generation of experimental plans. It automatically writes ready for runtime scripts for various parallel platforms, encapsulating the burden linked to the management of status files for different pseudo‐random generators. The automation of this task avoids many human mistakes. The toolkit has been designed based on a model driven engineering approach: the user builds a model of its simulation and the toolkit helps in distributing independent stochastic experiments. In this paper, the toolkit architecture is exposed, and two examples in life science research domains are detailed. The preliminary design of the DistMe toolkit was achieved when dealing with the distribution of a nuclear medicine application using the largest European computing grid: European Grid Initiative (EGI). Thanks to our alpha version of the software toolbox, the equivalent of 3 years of computing was achieved in a few days. Next, we present the second application in another domain to show the potential and genericity of the DistMe toolkit. A small experimental plan with 1024 distributed stochastic experiments was run on a local computing cluster to explore scenarios of an environmental application. For both applications, the proposed toolkit was able to automatically generate distribution scripts with independent pseudo‐random number streams, and it also automatically parameterized the simulation input files to follow an experimental design. The automatic generation of scripts and input files is achieved, thanks to model transformations using a model driven approach. Copyright © 2011 John Wiley & Sons, Ltd.
Clients' and Therapists' Views of the Therapeutic Alliance: Similarities, Differences and Relationship to Therapy Outcome
Authors: Bachelor Alexandra 
Published: November 2011

To better understand how clients' and therapists' views of the therapeutic alliance differ and overlap, this study investigated, first, the components of the alliance that are relevant to the therapy participants; second, their relationship to post‐therapy outcome; and third, the relationships between participants' alliance constructs. To identify participants' views, exploratory factor analyses were performed on clients' (n = 176) and therapists' (n = 133 observations) ratings of the Working Alliance Inventory (short form), the Helping Alliance Questionnaire and the California Psychotherapy Alliance Scales and conducted both on each measure separately and on the three measures combined. The results of the separate analyses indicated in general poor correspondence between the participant‐derived components and each measure's a priori constructs. Results of the joint analyses suggested that clients view the alliance in terms of six basic components (Collaborative Work Relationship, Productive Work, Active Commitment, Bond, Non‐disagreement on Goals/Tasks and Confident Progress), five of which were found to predict client‐rated and/or therapist‐rated post‐therapy outcome. Results for therapists suggested four basic components (Collaborative Work Relationship, Therapist Confidence & Dedication, Client Commitment & Confidence, Client Working Ability), of which three predicted post‐therapy outcome. Findings of significant, but modest to low moderate, correlations between several client and therapist joint factors suggested that despite similarities, the therapy partners' views of the alliance differ in important ways. Compared with therapists, clients appear to place greater emphasis on helpfulness, joint participation in the work of therapy and negative signs of the alliance. Implications of these findings are discussed. Copyright © 2011 John Wiley & Sons, Ltd.Key Practitioner Message

Therapists should not assume that their views of the therapeutic relationship and therapeutic work are shared by their clients and are encouraged to seek the client's feedback.
Therapists may benefit from conveying that the client's perspective on problems and relevant work is valued and that they are working with the client as a team.
Therapists may need to explicitly address how the therapeutic work is helpful and conducive to desired changes.
Systematics and Future Projections Concerning Redox‐Noninnocent Amide/Imine Ligands
Authors: Caulton Kenneth G. 
Published: November 2011

AbstractAn analysis of the conjugative possibilities of dienes carrying two terminal heteroatom donors shows some generalizations of these as possible redox‐active (redox “noninnocent”) ligands. If the two E=C functionalities (E = O,S, NR, CHR) are connected by an odd number of sp2‐hybridized atoms, full conjugation between the two terminal E donors is not possible, a situation which is found both in 2,6‐bis(imino)pyridine (BIMPY) and beta‐diketiminate ligands; the character of their redox noninnocence is thus altered, compared to 1,4‐diheterodienes. Some insight into the BIMPY ligand comes from the analog where one imino arm is absent. The traditional stereochemical relationships which govern conjugation in arenes are analyzed for their implications for different bis(imino)pyridine isomers, and also for 2,6‐dipyrimidyl‐ and dipyridazinyl‐pyridines, as generalizations of the classic terpyridyl ligands. Factors which favor oxidized vs. reduced ligand forms are discussed.
A novel mathematical model for the lightning response of a grounding system buried in multilayered earth based on the quasi‐static complex image method
Authors: Zhong‐Xin Li , Guang‐Fan Li , Jian‐Bin Fan , Yu Yin 
Published: November 2011

SUMMARYA novel mathematical model for accurately computing the lightning currents flowing in the grounding system of a high voltage a.c. substation, buried in multilayered earth, has been developed in this paper. Together with the fast Fourier transform (FFT), the conducting effect of harmonic wave components of these currents and the capacitive and inductive effects from the interface between different soil layers were analysed in the frequency domain. Quasi‐static complex image methods and a closed form of Green's function were introduced to accelerate the calculation. With inverse FFT, the model can calculate the distribution of lightning currents in any configuration of the grounding system. This can be used for studying the performance of transient lightning responses to grounding systems. Copyright © 2011 John Wiley & Sons, Ltd.
Estimating the prevalence of dementia: cognitive screening in Glasgow nursing homes
Authors: Lithgow Stephen , Jackson Graham A. , Browne Debbie 
Published: November 2011

ObjectivesThe purpose of this study is to establish existing levels of dementia in nursing homes.DesignThe design was a randomised sample of every sixth nursing home resident in Glasgow City. Cognitive testing of 341 residents was carried out using the Standardised Mini Mental State Examination (SMMSE). For clients who had difficulty participating, the Functional Assessment Staging Tool (FAST) was used. Existing dementia diagnoses were compared with the prevalence indicated through cognitive testing.Main outcome measuresStandardised Mini Mental State Examination and the FAST were used.SettingThis study was conducted in the nursing homes in the Glasgow City Council Local Authority, Scotland, UK (N = 49). Forty‐eight homes participated in the study and one declined.ParticipantsThe participants were residents of the nursing homes in Glasgow City, including those in existing dementia units (sample = 422 of population 2532); 19 declined and 403 participated.ResultsTwo hundred thirty‐four (58%) residents already had a diagnosis of dementia written in their care plans. One hundred twenty‐eight residents (31.8%) without diagnosis of dementia in their care plans scored within the range of possible dementia (less than 24/30 on the SMMSE). A group of 55 (13.6%) residents had no diagnosis of dementia but had some type of cognitive impairment recorded in their notes and scored within the range of possible dementia on the SMMSE.ConclusionExisting levels of dementia diagnosis are 58%. This study finds an additional 31.8% of residents without a diagnosis of dementia who score within the range of possible dementia, giving a ceiling of 89.8%. It appears that underdiagnosis of dementia exists within this 31.8% group. Copyright © 2011 John Wiley & Sons, Ltd.
Two New Cryptoporic Acid Derivatives from the Fruiting Bodies of Cryptoporus sinensis
Authors: Wu Wen , Zhao Feng , Bao Li , Lu Jin‐Cai , Liu Hong‐Wei 
Published: November 2011

AbstractTwo new drimane‐type sesquiterpenoid ethers of isocitric acid, cryptoporic acids N (1) and O (6), were isolated from the fruiting bodies of Cryptoporus sinensis. Their structures were established by means of spectroscopic methods, including 1D‐ and 2D‐NMR. The cytotoxic activity against a panel of cell lines (A549, MCF‐7, PC‐3, and PANC‐1) was evaluated for all cryptoporic acid derivatives 1–12 isolated.
Exquisite Synthesis of a Designed PAR‐1 Antagonist
Authors: Miao Hua‐Ming , Zhao Gui‐Long , Zhang Lin‐Shan , Shao Hua , Wang Jian‐Wu 
Published: November 2011

AbstractThe synthesis of a designed, sterically congested geminal dimethyl‐bearing PAR‐1 antagonist was achieved by a route of ten steps, with the oxidation of an electron‐rich benzaldehyde, the construction of a tertiary alkyl azide, and the selective hydrogenolysis of a 1,5‐fused tetrazole to generate the cyclic amidine with Raney‐Ni being the key steps. The selective hydrogenolysis of 1,5‐fused tetrazole to generate the cyclic amidine with Raney‐Ni was discovered and may be generally used for the synthesis of structurally unusual cyclic amidines. Several unsuccessful attempts to construct the desired geminal dimethyl‐bearing cyclic amidine were also discussed.
Accelerating progress at contaminated sediment sites: Moving from guidance to practice
Authors: Bridges Todd S , Nadeau Steven C , McCulloch Megan C 
Published: November 2011

Abstract
Contaminated sediments are a pervasive problem in the United States. Significant economic, ecological, and social issues are intertwined in addressing the nation's contaminated sediment problem. Managing contaminated sediments has become increasingly resource intensive, with some investigations costing tens of millions of dollars and the majority of remediation projects proceeding at a slow pace. At present, the approaches typically used to investigate, evaluate, and remediate contaminated sediment sites in the United States have largely fallen short of producing timely, risk-based, cost-effective, long-term solutions. With the purpose of identifying opportunities for accelerating progress at contaminated sediment sites, the US Army Corps of Engineers-Engineer Research and Development Center and the Sediment Management Work Group convened a workshop with experienced experts from government, industry, consulting, and academia. Workshop participants identified 5 actions that, if implemented, would accelerate the progress and increase the effectiveness of risk management at contaminated sediment sites. These actions included: 1) development of a detailed and explicit project vision and accompanying objectives, achievable short-term and long-term goals, and metrics of remedy success at the outset of a project, with refinement occurring as needed throughout the duration of the project; 2) strategic engagement of stakeholders in a more direct and meaningful process; 3) optimization of risk reduction, risk management processes, and remedy selection addressing 2 important elements: a) the deliberate use of early action remedies, where appropriate, to accelerate risk reduction; and b) the systematic and sequential development of a suite of actions applicable to the ultimate remedy, starting with monitored natural recovery and adding engineering actions as needed to satisfy the project's objectives; 4) an incentive process that encourages and rewards risk reduction; and 5) pursuit of sediment remediation projects as a public–private collaborative enterprise. These 5 actions provide a clear path for connecting current US regulatory guidance to improved practices that produce better applications of science and risk management and more effective and efficient solutions at contaminated sediment sites. Integr Environ Assess Manag 2012; 8: 331–338. © 2011 SETAC