Can time-dependent density functional theory predict intersystem crossing in organic chromophores? A case study on benzo(bis)-X-diazole based donor-acceptor-donor type molecules.

Science.gov (United States)

Tam, Teck Lip Dexter; Lin, Ting Ting; Chua, Ming Hui

2017-06-21

Here we utilized new diagnostic tools in time-dependent density functional theory to explain the trend of intersystem crossing in benzo(bis)-X-diazole based donor-acceptor-donor type molecules. These molecules display a wide range of fluorescence quantum yields and triplet yields, making them excellent candidates for testing the validity of these diagnostic tools. We believe that these tools are cost-effective and can be applied to structurally similar organic chromophores to predict/explain the trends of intersystem crossing, and thus fluorescence quantum yields and triplet yields without the use of complex and expensive multireference configuration interaction or multireference pertubation theory methods.

Reactions of 1,3-dioxacycloalkanes and their 2-arsena, 2-bora, 2-germa, 2-sila, and 2-thia analogs with nitriles

International Nuclear Information System (INIS)

Kuznetsov, V.V.

2005-01-01

New reactions of five-, six-, and seven-membered 1,3-dioxacycloalkanes and their 2-arsena, 2-bora, 2-germa, 2-sila, and 2-thia analogs with nitriles giving rise to 1,3-oxazacycloalkanes and then to amino alcohols are surveyed. The reactions under consideration, including the reactions of boronic and boric acid esters with nitriles, supplement the known chemical transformations of 1,3-dioxacycloalkanes and their 2-hetero atomic analogs and provide a wide scope for the synthesis of diverse functional derivatives on their basis [ru

Lie groups and Lie algebras for physicists

CERN Document Server

Das, Ashok

2015-01-01

The book is intended for graduate students of theoretical physics (with a background in quantum mechanics) as well as researchers interested in applications of Lie group theory and Lie algebras in physics. The emphasis is on the inter-relations of representation theories of Lie groups and the corresponding Lie algebras.

Cavity Versus Ligand Shape Descriptors: Application to Urokinase Binding Pockets.

Science.gov (United States)

Cerisier, Natacha; Regad, Leslie; Triki, Dhoha; Camproux, Anne-Claude; Petitjean, Michel

2017-11-01

We analyzed 78 binding pockets of the human urokinase plasminogen activator (uPA) catalytic domain extracted from a data set of crystallized uPA-ligand complexes. These binding pockets were computed with an original geometric method that does NOT involve any arbitrary parameter, such as cutoff distances, angles, and so on. We measured the deviation from convexity of each pocket shape with the pocket convexity index (PCI). We defined a new pocket descriptor called distributional sphericity coefficient (DISC), which indicates to which extent the protein atoms of a given pocket lie on the surface of a sphere. The DISC values were computed with the freeware PCI. The pocket descriptors and their high correspondences with ligand descriptors are crucial for polypharmacology prediction. We found that the protein heavy atoms lining the urokinases binding pockets are either located on the surface of their convex hull or lie close to this surface. We also found that the radii of the urokinases binding pockets and the radii of their ligands are highly correlated (r = 0.9).

Synthesis and Anticancer Activity of New 1-Thia-4-azaspiro[4.5]decane, Their Derived Thiazolopyrimidine and 1,3,4-Thiadiazole Thioglycosides

Directory of Open Access Journals (Sweden)

Eman M. Flefel

2017-01-01

Full Text Available New 1-thia-azaspiro[4.5]decane derivatives, their derived thiazolopyrimidine and 1,3,4-thiadiazole compounds were synthesized. The thioglycoside derivatives of the synthesized (1,3,4-thiadiazolylthiaazaspiro[4.5]decane and thiazolopyrimidinethione compounds were synthesized by glycosylation reactions using acetylated glycosyl bromides. The anticancer activity of synthesized compounds was studied against the cell culture of HepG-2 (human liver hepatocellular carcinoma, PC-3 (human prostate adenocarcinoma and HCT116 (human colorectal carcinoma cell lines and a number of compounds showed moderate to high inhibition activities.

Oxo-halogen complexes of molybdenum (V) with bioactive polyfunctional organic ligands

International Nuclear Information System (INIS)

Azizkulova, O.A.

1997-01-01

The present work dedicated to systematization of synthesized by author coordinated compounds of molybdenum with aminoacetic, asparaginic, glutamic, n-aminobenzoic acids, 1-methyl-2-imidazole, thio-semi-carbazone, thia-dia-zole and its derivatives each of which has from 2 till 5 potentially donor atom

Lie Quasi-Bialgebras and Cohomology of Lie algebra

International Nuclear Information System (INIS)

Bangoura, Momo

2010-05-01

Lie quasi-bialgebras are natural generalisations of Lie bialgebras introduced by Drinfeld. To any Lie quasi-bialgebra structure of finite-dimensional (G, μ, γ, φ), corresponds one Lie algebra structure on D = G + G*, called the double of the given Lie quasi-bialgebra. We show that there exist on ΛG, the exterior algebra of G, a D-module structure and we establish an isomorphism of D-modules between ΛD and End(ΛG), D acting on ΛD by the adjoint action. (author) [fr

Compatible Lie Bialgebras

International Nuclear Information System (INIS)

Wu Ming-Zhong; Bai Cheng-Ming

2015-01-01

A compatible Lie algebra is a pair of Lie algebras such that any linear combination of the two Lie brackets is a Lie bracket. We construct a bialgebra theory of compatible Lie algebras as an analogue of a Lie bialgebra. They can also be regarded as a “compatible version” of Lie bialgebras, that is, a pair of Lie bialgebras such that any linear combination of the two Lie bialgebras is still a Lie bialgebra. Many properties of compatible Lie bialgebras as the “compatible version” of the corresponding properties of Lie bialgebras are presented. In particular, there is a coboundary compatible Lie bialgebra theory with a construction from the classical Yang–Baxter equation in compatible Lie algebras as a combination of two classical Yang–Baxter equations in Lie algebras. Furthermore, a notion of compatible pre-Lie algebra is introduced with an interpretation of its close relation with the classical Yang–Baxter equation in compatible Lie algebras which leads to a construction of the solutions of the latter. As a byproduct, the compatible Lie bialgebras fit into the framework to construct non-constant solutions of the classical Yang–Baxter equation given by Golubchik and Sokolov. (paper)

Lie groups, lie algebras, and representations an elementary introduction

CERN Document Server

Hall, Brian

2015-01-01

This textbook treats Lie groups, Lie algebras and their representations in an elementary but fully rigorous fashion requiring minimal prerequisites. In particular, the theory of matrix Lie groups and their Lie algebras is developed using only linear algebra, and more motivation and intuition for proofs is provided than in most classic texts on the subject. In addition to its accessible treatment of the basic theory of Lie groups and Lie algebras, the book is also noteworthy for including: a treatment of the Baker–Campbell–Hausdorff formula and its use in place of the Frobenius theorem to establish deeper results about the relationship between Lie groups and Lie algebras motivation for the machinery of roots, weights and the Weyl group via a concrete and detailed exposition of the representation theory of sl(3;C) an unconventional definition of semisimplicity that allows for a rapid development of the structure theory of semisimple Lie algebras a self-contained construction of the representations of compac...

Evaluation of several two-step scoring functions based on linear interaction energy, effective ligand size, and empirical pair potentials for prediction of protein-ligand binding geometry and free energy.

Science.gov (United States)

Rahaman, Obaidur; Estrada, Trilce P; Doren, Douglas J; Taufer, Michela; Brooks, Charles L; Armen, Roger S

2011-09-26

The performances of several two-step scoring approaches for molecular docking were assessed for their ability to predict binding geometries and free energies. Two new scoring functions designed for "step 2 discrimination" were proposed and compared to our CHARMM implementation of the linear interaction energy (LIE) approach using the Generalized-Born with Molecular Volume (GBMV) implicit solvation model. A scoring function S1 was proposed by considering only "interacting" ligand atoms as the "effective size" of the ligand and extended to an empirical regression-based pair potential S2. The S1 and S2 scoring schemes were trained and 5-fold cross-validated on a diverse set of 259 protein-ligand complexes from the Ligand Protein Database (LPDB). The regression-based parameters for S1 and S2 also demonstrated reasonable transferability in the CSARdock 2010 benchmark using a new data set (NRC HiQ) of diverse protein-ligand complexes. The ability of the scoring functions to accurately predict ligand geometry was evaluated by calculating the discriminative power (DP) of the scoring functions to identify native poses. The parameters for the LIE scoring function with the optimal discriminative power (DP) for geometry (step 1 discrimination) were found to be very similar to the best-fit parameters for binding free energy over a large number of protein-ligand complexes (step 2 discrimination). Reasonable performance of the scoring functions in enrichment of active compounds in four different protein target classes established that the parameters for S1 and S2 provided reasonable accuracy and transferability. Additional analysis was performed to definitively separate scoring function performance from molecular weight effects. This analysis included the prediction of ligand binding efficiencies for a subset of the CSARdock NRC HiQ data set where the number of ligand heavy atoms ranged from 17 to 35. This range of ligand heavy atoms is where improved accuracy of predicted ligand

Lie algebras

CERN Document Server

Jacobson, Nathan

1979-01-01

Lie group theory, developed by M. Sophus Lie in the 19th century, ranks among the more important developments in modern mathematics. Lie algebras comprise a significant part of Lie group theory and are being actively studied today. This book, by Professor Nathan Jacobson of Yale, is the definitive treatment of the subject and can be used as a textbook for graduate courses.Chapter I introduces basic concepts that are necessary for an understanding of structure theory, while the following three chapters present the theory itself: solvable and nilpotent Lie algebras, Carlan's criterion and its

Lie Group Analysis of the Photo-Induced Fluorescence of Drosophila Oogenesis with the Asymmetrically Localized Gurken Protein.

Directory of Open Access Journals (Sweden)

Jen-Cheng Wang

Full Text Available Lie group analysis of the photo-induced fluorescence of Drosophila oogenesis with the asymmetrically localized Gurken protein has been performed systematically to assess the roles of ligand-receptor complexes in follicle cells. The (2×2 matrix representations resulting from the polarized tissue spectra were employed to characterize the asymmetrical Gurken distributions. It was found that the fluorescence of the wild-type egg shows the Lie point symmetry X 23 at early stages of oogenesis. However, due to the morphogen regulation by intracellular proteins and extracellular proteins, the fluorescence of the embryogenesis with asymmetrically localized Gurken expansions exhibits specific symmetry features: Lie point symmetry Z 1 and Lie point symmetry X 1. The novel approach developed herein was successfully used to validate that the invariant-theoretical characterizations are consonant with the observed asymmetric fluctuations during early embryological development.

Grupos de Lie

OpenAIRE

Rubio Martí, Vicente

2016-01-01

En el presente proyecto definimos lo que es un grupo de Lie, así como su respectiva álgebra de Lie canónica como aproximación lineal a dicho grupo de Lie. El proceso de linealización, que es hallar el algebra de Lie de un grupo de Lie dado, tiene su

Theoretical characterization and design of highly efficient iridium (III) complexes bearing guanidinate ancillary ligand.

Science.gov (United States)

Ren, Xin-Yao; Wu, Yong; Wang, Li; Zhao, Liang; Zhang, Min; Geng, Yun; Su, Zhong-Min

2014-06-01

A density functional theory/time-depended density functional theory was used to investigate the synthesized guanidinate-based iridium(III) complex [(ppy)2Ir{(N(i)Pr)2C(NPh2)}] (1) and two designed derivatives (2 and 3) to determine the influences of different cyclometalated ligands on photophysical properties. Except the conventional discussions on geometric relaxations, absorption and emission properties, many relevant parameters, including spin-orbital coupling (SOC) matrix elements, zero-field-splitting parameters, radiative rate constants (kr) and so on were quantitatively evaluated. The results reveal that the replacement of the pyridine ring in the 2-phenylpyridine ligand with different diazole rings cannot only enlarge the frontier molecular orbital energy gaps, resulting in a blue-shift of the absorption spectra for 2 and 3, but also enhance the absorption intensity of 3 in the lower-energy region. Furthermore, it is intriguing to note that the photoluminescence quantum efficiency (ΦPL) of 3 is significantly higher than that of 1. This can be explained by its large SOC value(n=3-4) and large transition electric dipole moment (μS3), which could significantly contribute to a larger kr. Besides, compared with 1, the higher emitting energy (ET1) and smaller (2) value for 3 may lead to a smaller non-radiative decay rate. Additionally, the detailed results also indicate that compared to 1 with pyridine ring, 3 with imidazole ring performs a better hole injection ability. Therefore, the designed complex 3 can be expected as a promising candidate for highly efficient guanidinate-based phosphorescence emitter for OLEDs applications. Copyright © 2014 Elsevier Inc. All rights reserved.

Quantitative chemogenomics: machine-learning models of protein-ligand interaction.

Science.gov (United States)

Andersson, Claes R; Gustafsson, Mats G; Strömbergsson, Helena

2011-01-01

Chemogenomics is an emerging interdisciplinary field that lies in the interface of biology, chemistry, and informatics. Most of the currently used drugs are small molecules that interact with proteins. Understanding protein-ligand interaction is therefore central to drug discovery and design. In the subfield of chemogenomics known as proteochemometrics, protein-ligand-interaction models are induced from data matrices that consist of both protein and ligand information along with some experimentally measured variable. The two general aims of this quantitative multi-structure-property-relationship modeling (QMSPR) approach are to exploit sparse/incomplete information sources and to obtain more general models covering larger parts of the protein-ligand space, than traditional approaches that focuses mainly on specific targets or ligands. The data matrices, usually obtained from multiple sparse/incomplete sources, typically contain series of proteins and ligands together with quantitative information about their interactions. A useful model should ideally be easy to interpret and generalize well to new unseen protein-ligand combinations. Resolving this requires sophisticated machine-learning methods for model induction, combined with adequate validation. This review is intended to provide a guide to methods and data sources suitable for this kind of protein-ligand-interaction modeling. An overview of the modeling process is presented including data collection, protein and ligand descriptor computation, data preprocessing, machine-learning-model induction and validation. Concerns and issues specific for each step in this kind of data-driven modeling will be discussed. © 2011 Bentham Science Publishers

Computational prediction of binding affinity for CYP1A2-ligand complexes using empirical free energy calculations

DEFF Research Database (Denmark)

Poongavanam, Vasanthanathan; Olsen, Lars; Jørgensen, Flemming Steen

2010-01-01

, and methods based on statistical mechanics. In the present investigation, we started from an LIE model to predict the binding free energy of structurally diverse compounds of cytochrome P450 1A2 ligands, one of the important human metabolizing isoforms of the cytochrome P450 family. The data set includes both...... substrates and inhibitors. It appears that the electrostatic contribution to the binding free energy becomes negligible in this particular protein and a simple empirical model was derived, based on a training set of eight compounds. The root mean square error for the training set was 3.7 kJ/mol. Subsequent......Predicting binding affinities for receptor-ligand complexes is still one of the challenging processes in computational structure-based ligand design. Many computational methods have been developed to achieve this goal, such as docking and scoring methods, the linear interaction energy (LIE) method...

Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and electronic induction.

Science.gov (United States)

Boda, Anil; Ali, Sk Musharaf; Rao, Hanmanth; Ghosh, Sandip K

2012-08-01

The structures, energetic and thermodynamic parameters of model crown ethers with different donor, cavity and electron donating/ withdrawing functional group have been determined with ab initio MP2 and density functional theory in gas and solvent phase. The calculated values of binding energy/ enthalpy for lithium ion complexation are marginally higher for hard donor based aza and oxa crown compared to soft donor based thia and phospha crown. The calculated values of binding enthalpy for lithium metal ion with 12C4 at MP2 level of theory is in good agreement with the available experimental result. The binding energy is altered due to the inductive effect imparted by the electron donating/ withdrawing group in crown ether, which is well correlated with the values of electron transfer. The role of entropy for extraction of hydrated lithium metal ion by different donor and functional group based ligand has been demonstrated. The HOMO-LUMO gap is decreased and dipole moment of the ligand is increased from gas phase to organic phase because of the dielectric constant of the solvent. The gas phase binding energy is reduced in solvent phase as the solvent molecules weaken the metal-ligand binding. The theoretical values of extraction energy for LiCl salt from aqueous solution in different organic solvent is validated by the experimental trend. The study presented here should contribute to the design of model host ligand and screening of solvent for metal ion recognition and thus can contribute in planning the experiments.

Lie superalgebras

International Nuclear Information System (INIS)

Berezin, F.A.

1977-01-01

Generalization of the Laplace-Casimir operator theory on the Lie supergroups is considered. The main result is the formula for radial parts of the Laplace operators under some general assumptions about the Lie supergroup. In particular these assumptions are valid for the Lie suppergroups U(p,g) and C (m,n). The first one is the analogue of the unitary group, the second one is the analogue of the linear group of canonical transformations

"Lie to me"-Oxytocin impairs lie detection between sexes.

Science.gov (United States)

Pfundmair, Michaela; Erk, Wiebke; Reinelt, Annika

2017-10-01

The hormone oxytocin modulates various aspects of social behaviors and even seems to lead to a tendency for gullibility. The aim of the current study was to investigate the effect of oxytocin on lie detection. We hypothesized that people under oxytocin would be particularly susceptible to lies told by people of the opposite sex. After administration of oxytocin or a placebo, male and female participants were asked to judge the veracity of statements from same- vs. other-sex actors who either lied or told the truth. Results showed that oxytocin decreased the ability of both male and female participants to correctly classify other-sex statements as truths or lies compared to placebo. This effect was based on a lower ability to detect lies and not a stronger bias to regard truth statements as false. Revealing a new effect of oxytocin, the findings may support assumptions about the hormone working as a catalyst for social adaption. Copyright © 2017. Published by Elsevier Ltd.

Vibrational circular dichroism spectroscopy of a spin-triplet bis-(biuretato) cobaltate(III) coordination compound with low-lying electronic transitions

DEFF Research Database (Denmark)

Johannessen, Christian; Thulstrup, Peter W.

2007-01-01

. The spectroscopic results were compared to measurements performed on the free ligand and to theoretical calculations using density functional theory (B3LYP/TZVP). The results of the VCD analysis of the coordination compound identified an electronic, dipole-forbidden, magnetic dipole-allowed low-lying d-d transition...

Lie Superalgebras

CERN Document Server

Papi, Paolo; Advances in Lie Superalgebras

2014-01-01

The volume is the outcome of the conference "Lie superalgebras," which was held at the Istituto Nazionale di Alta Matematica, in 2012. The conference gathered many specialists in the subject, and the talks held provided comprehensive insights into the newest trends in research on Lie superalgebras (and related topics like vertex algebras, representation theory and supergeometry). The book contains contributions of many leading esperts in the field and provides a complete account of the newest trends in research on Lie Superalgebras.

Motivation and Consequences of Lying. A Qualitative Analysis of Everyday Lying

Directory of Open Access Journals (Sweden)

Beata Arcimowicz

2015-09-01

Full Text Available This article presents findings of qualitative analysis of semi-structured interviews with a group of "frequent liars" and another of "rare liars" who provided their subjective perspectives on the phenomenon of lying. Participants in this study previously had maintained a diary of their social interactions and lies over the course of one week, which allowed to assign them to one of the two groups: frequent or rare liars. Thematic analysis of the material followed by elements of theory formulation resulted in an extended lying typology that includes not only the target of the lie (the liar vs. other but also the motivation (protection vs. bringing benefits. We offer an analysis of what prevents from telling the truth, i.e. penalties, relationship losses, distress of the lied-to, and anticipated lack of criticism for telling the truth. We also focus on understanding moderatorsof consequences of lying (significance of the area of life, the type of lie and capacity to understand the liar that can be useful in future studies. URN: http://nbn-resolving.de/urn:nbn:de:0114-fqs1503318

Explicit all-atom modeling of realistically sized ligand-capped nanocrystals

KAUST Repository

Kaushik, Ananth P.

2012-01-01

We present a study of an explicit all-atom representation of nanocrystals of experimentally relevant sizes (up to 6 nm), capped with alkyl chain ligands, in vacuum. We employ all-atom molecular dynamics simulation methods in concert with a well-tested intermolecular potential model, MM3 (molecular mechanics 3), for the studies presented here. These studies include determining the preferred conformation of an isolated single nanocrystal (NC), pairs of isolated NCs, and (presaging studies of superlattice arrays) unit cells of NC superlattices. We observe that very small NCs (3 nm) behave differently in a superlattice as compared to larger NCs (6 nm and above) due to the conformations adopted by the capping ligands on the NC surface. Short ligands adopt a uniform distribution of orientational preferences, including some that lie against the face of the nanocrystal. In contrast, longer ligands prefer to interdigitate. We also study the effect of changing ligand length and ligand coverage on the NCs on the preferred ligand configurations. Since explicit all-atom modeling constrains the maximum system size that can be studied, we discuss issues related to coarse-graining the representation of the ligands, including a comparison of two commonly used coarse-grained models. We find that care has to be exercised in the choice of coarse-grained model. The data provided by these realistically sized ligand-capped NCs, determined using explicit all-atom models, should serve as a reference standard for future models of coarse-graining ligands using united atom models, especially for self-assembly processes. © 2012 American Institute of Physics.

Lie-Nambu and Lie-Poisson structures in linear and nonlinear quantum mechanics

International Nuclear Information System (INIS)

Czachor, M.

1996-01-01

Space of density matrices in quantum mechanics can be regarded as a Poisson manifold with the dynamics given by certain Lie-Poisson bracket corresponding to an infinite dimensional Lie algebra. The metric structure associated with this Lie algebra is given by a metric tensor which is not equivalent to the Cartan-Killing metric. The Lie-Poisson bracket can be written in a form involving a generalized (Lie-)Nambu bracket. This bracket can be used to generate a generalized, nonlinear and completely integrable dynamics of density matrices. (author)

N-[5-Methyl-2-(2-nitro-phen-yl)-4-oxo-1,3-thia-zolidin-3-yl]pyridine-3-carboxamide monohydrate.

Science.gov (United States)

Akkurt, Mehmet; Celik, Ismail; Demir, Hale; Ozkırımlı, Sumru; Büyükgüngör, Orhan

2011-01-08

In the title compound, C(16)H(14)N(4)O(4)S·H(2)O, the benzene and pyridine rings make a dihedral angle of 85.8 (1)°. Both enanti-omers of the chiral title compound are statistically disordered over the same position in the unit cell. The methyl and carbonyl group attached to the stereogenic center (C(5) of the thia-zolidine ring) were therefore refined with common site-occupation factors of 0.531 (9) and 0.469 (9), respectively, for each stereoisomer. In the crystal, inter-molecular N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds link the mol-ecules, forming a three-dimensional supra-molecular network. The crystal structure further shows π-π stacking inter-actions [centroid-centroid distance = 3.5063 (13) Å] between the pyridine rings.

Lie groups, Lie algebras, and some of their applications

CERN Document Server

Gilmore, Robert

1974-01-01

Lie group theory plays an increasingly important role in modern physical theories. Many of its calculations remain fundamentally unchanged from one field of physics to another, altering only in terms of symbols and the language. Using the theory of Lie groups as a unifying vehicle, concepts and results from several fields of physics can be expressed in an extremely economical way. With rigor and clarity, this text introduces upper-level undergraduate students to Lie group theory and its physical applications.An opening discussion of introductory concepts leads to explorations of the classical

Influence of axial and peripheral ligands on the electronic structure of titanium phthalocyanines

DEFF Research Database (Denmark)

Pickup, David F.; García Lastra, Juan Maria; Rogero, Celia

2013-01-01

core-level binding energy was observed in the bidentate complex and compared to a calculated core-level stabilization. DFT predicts a change of the LUMO from the inner phthalocyanine ring to the Ti dxy orbital and a reversal of the high-lying dx2-y2 and d z2 orbitals. The N 1s edge was calculated using......-ray absorption spectroscopy and photoelectron spectroscopy were combined with density functional theory (DFT) and crystal-field multiplet calculations to characterize the Ti 3d and N 2p valence electrons that form the frontier orbitals. When a monodentate oxo axial ligand was replaced by a bidentate catechol...... ligand, the multiplet structure of the Ti 2p-to-3d transitions was found to change systematically. The most noticeable change was an additional transition into the low-lying 3dxy level, which is attributed to a reduction in local symmetry from 4-fold to 2-fold at the Ti center. An increase of the Ti 2p...

Lectures on Lie groups

CERN Document Server

Hsiang, Wu-Yi

2017-01-01

This volume consists of nine lectures on selected topics of Lie group theory. We provide the readers a concise introduction as well as a comprehensive 'tour of revisiting' the remarkable achievements of S Lie, W Killing, É Cartan and H Weyl on structural and classification theory of semi-simple Lie groups, Lie algebras and their representations; and also the wonderful duet of Cartans' theory on Lie groups and symmetric spaces.With the benefit of retrospective hindsight, mainly inspired by the outstanding contribution of H Weyl in the special case of compact connected Lie groups, we develop the above theory via a route quite different from the original methods engaged by most other books.We begin our revisiting with the compact theory which is much simpler than that of the general semi-simple Lie theory; mainly due to the well fittings between the Frobenius-Schur character theory and the maximal tori theorem of É Cartan together with Weyl's reduction (cf. Lectures 1-4). It is a wonderful reality of the Lie t...

Lying in business : Insights from Hanna Arendt's 'Lying in Politics'

NARCIS (Netherlands)

Eenkhoorn, P.; Graafland, J.J.

2011-01-01

The political philosopher Hannah Arendt develops several arguments regarding why truthfulness cannot be counted among the political virtues. This article shows that similar arguments apply to lying in business. Based on Hannah Arendt's theory, we distinguish five reasons why lying is a structural

Politicians lie, so do I.

Science.gov (United States)

Celse, Jérémy; Chang, Kirk

2017-11-30

This research analyzed whether political leaders make people lie via priming experiments. Priming is a non-conscious and implicit memory effect in which exposure to one stimulus affects the response to another. Following priming theories, we proposed an innovative concept that people who perceive leaders to be dishonest (such as liars) are likely to lie themselves. We designed three experiments to analyze and critically discussed the potential influence of prime effect on lying behavior, through the prime effect of French political leaders (including general politicians, presidents and parties). Experiment 1 discovered that participants with non-politician-prime were less likely to lie (compared to politician-prime). Experiment 2A discovered that, compared to Hollande-prime, Sarkozy-prime led to lying behavior both in gravity (i.e., bigger lies) and frequency (i.e., lying more frequently). Experiment 2B discovered that Republicans-prime yielded an impact on more lying behavior, and Sarkozy-prime made such impact even stronger. Overall, the research findings suggest that lying can be triggered by external influencers such as leaders, presidents and politicians in the organizations. Our findings have provided valuable insights into organizational leaders and managers in their personnel management practice, especially in the intervention of lying behavior. Our findings also have offered new insights to explain non-conscious lying behavior.

Medicine, lies and deceptions.

Science.gov (United States)

Benn, P

2001-04-01

This article offers a qualified defence of the view that there is a moral difference between telling lies to one's patients, and deceiving them without lying. However, I take issue with certain arguments offered by Jennifer Jackson in support of the same conclusion. In particular, I challenge her claim that to deny that there is such a moral difference makes sense only within a utilitarian framework, and I cast doubt on the aptness of some of her examples of non-lying deception. But I argue that lies have a greater tendency to damage trust than does non-lying deception, and suggest that since many doctors do believe there is a moral boundary between the two types of deception, encouraging them to violate that boundary may have adverse general effects on their moral sensibilities.

Tuning Confinement in Colloidal Silicon Nanocrystals with Saturated Surface Ligands

Energy Technology Data Exchange (ETDEWEB)

Neale, Nathan R [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Carroll, Gerard [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Limpens, Rens [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

2018-04-16

The optical properties of silicon nanocrystals (Si NCs) are a subject of intense study and continued debate. In particular, Si NC photoluminescence (PL) properties are known to depend strongly on the surface chemistry, resulting in electron-hole recombination pathways derived from the Si NC band-edge, surface-state defects, or combined NC-conjugated ligand hybrid states. In this Letter, we perform a comparison of three different saturated surface functional groups - alkyls, amides, and alkoxides - on nonthermal plasma-synthesized Si NCs. We find a systematic and size-dependent high-energy (blue) shift in the PL spectrum of Si NCs with amide and alkoxy functionalization relative to alkyl. Time-resolved photoluminescence and transient absorption spectroscopies reveal no change in the excited-state dynamics between Si NCs functionalized with alkyl, amide, or alkoxide ligands, showing for the first time that saturated ligands - not only surface-derived charge-transfer states or hybridization between NC and low-lying ligand orbitals - are responsible for tuning the Si NC optical properties. To explain these PL shifts we propose that the atom bound to the Si NC surface strongly interacts with the Si NC electronic wave function and modulates the Si NC quantum confinement. These results reveal a potentially broadly applicable correlation between the optoelectronic properties of Si NCs and related quantum-confined structures based on the interaction between NC surfaces and the ligand binding group.

Tuning Confinement in Colloidal Silicon Nanocrystals with Saturated Surface Ligands.

Science.gov (United States)

Carroll, Gerard M; Limpens, Rens; Neale, Nathan R

2018-05-09

The optical properties of silicon nanocrystals (Si NCs) are a subject of intense study and continued debate. In particular, Si NC photoluminescence (PL) properties are known to depend strongly on the surface chemistry, resulting in electron-hole recombination pathways derived from the Si NC band-edge, surface-state defects, or combined NC-conjugated ligand hybrid states. In this Letter, we perform a comparison of three different saturated surface functional groups-alkyls, amides, and alkoxides-on nonthermal plasma-synthesized Si NCs. We find a systematic and size-dependent high-energy (blue) shift in the PL spectrum of Si NCs with amide and alkoxy functionalization relative to alkyl. Time-resolved photoluminescence and transient absorption spectroscopies reveal no change in the excited-state dynamics between Si NCs functionalized with alkyl, amide, or alkoxide ligands, showing for the first time that saturated ligands-not only surface-derived charge-transfer states or hybridization between NC and low-lying ligand orbitals-are responsible for tuning the Si NC optical properties. To explain these PL shifts we propose that the atom bound to the Si NC surface strongly interacts with the Si NC electronic wave function and modulates the Si NC quantum confinement. These results reveal a potentially broadly applicable correlation between the optoelectronic properties of Si NCs and related quantum-confined structures based on the interaction between NC surfaces and the ligand binding group.

Thioxanthone based 9-[2-(methyl-phenyl-amino)-acetyl]-thia-naphthacene-12-one as a visible photoinitiator

International Nuclear Information System (INIS)

Doğruyol, Sevnur Keskin; Doğruyol, Zekeriya; Arsu, Nergis

2013-01-01

Photoinitiators that operate in the visible range of the electromagnetic spectrum have widespread applications. Thioxanthone based 9-[2-(methyl-phenyl-amino)-acetyl]-thia-naphthacene-12-one (TX-MPA) was synthesized and the characterization of this initiator was confirmed by spectral analysis methods. TX-MPA has excellent absorption properties in the visible range (ε 480 nm =3576 L/mol.cm). Photophysical studies; fluorescence quantum yield (φ f =0.22, DPA), phosphorescence lifetime (τ p =115 ms) and triplet lifetime (τ=190 ns) were explored. To explore the initiation mechanism of TX-MPA, besides the photophysical and photochemical studies, the polymer (PMMA) obtained from the photopolymerization studies was subjected to a phosphorescence study and τ p was found to be 105 ms compared to 115 ms for the initiator TX-MPA which proved attachment of the initiator to the polymer. Possibly both intermolecular and intramolecular hydrogen abstraction, occur during the initiation stage depending on the concentration of the initiator. Highlights: ► Synthesis and photophysical properties of a visible photoinitiator (TX-MPA) are proposed. ► TX-MPA has high molar absorption values in the visible region. ► TX-MPA can initiate photopolymerization of methylmethacrylate monomer under UV and sunlight. ► Inter or intramolecular hydrogen abstraction mechanisms occur depending on initiator concentration

Particle-like structure of Lie algebras

Science.gov (United States)

Vinogradov, A. M.

2017-07-01

If a Lie algebra structure 𝔤 on a vector space is the sum of a family of mutually compatible Lie algebra structures 𝔤i's, we say that 𝔤 is simply assembled from the 𝔤i's. Repeating this procedure with a number of Lie algebras, themselves simply assembled from the 𝔤i's, one obtains a Lie algebra assembled in two steps from 𝔤i's, and so on. We describe the process of modular disassembling of a Lie algebra into a unimodular and a non-unimodular part. We then study two inverse questions: which Lie algebras can be assembled from a given family of Lie algebras, and from which Lie algebras can a given Lie algebra be assembled. We develop some basic assembling and disassembling techniques that constitute the elements of a new approach to the general theory of Lie algebras. The main result of our theory is that any finite-dimensional Lie algebra over an algebraically closed field of characteristic zero or over R can be assembled in a finite number of steps from two elementary constituents, which we call dyons and triadons. Up to an abelian summand, a dyon is a Lie algebra structure isomorphic to the non-abelian 2-dimensional Lie algebra, while a triadon is isomorphic to the 3-dimensional Heisenberg Lie algebra. As an example, we describe constructions of classical Lie algebras from triadons.

Binding lies

Directory of Open Access Journals (Sweden)

Avraham eMerzel

2015-10-01

Full Text Available Do we feel bound by our own misrepresentations? Does one act of cheating compel the cheater to make subsequent choices that maintain the false image even at a cost? To answer these questions we employed a two-task paradigm such that in the first task the participants could benefit from false reporting of private observations whereas in the second they could benefit from making a prediction in line with their actual, rather than their previously reported observations. Thus, for those participants who inflated their report during the first task, sticking with that report for the second task was likely to lead to a loss, whereas deviating from it would imply that they had lied. Data from three experiments (total N=116 indicate that, having lied, participants were ready to suffer future loss rather than admit, even if implicitly, that they had lied.

When is a lie acceptable? Work and private life lying acceptance depends on its beneficiary.

Science.gov (United States)

Cantarero, Katarzyna; Szarota, Piotr; Stamkou, Eftychia; Navas, Marisol; Dominguez Espinosa, Alejandra Del Carmen

2018-01-01

In this article we show that when analyzing attitude towards lying in a cross-cultural setting, both the beneficiary of the lie (self vs other) and the context (private life vs. professional domain) should be considered. In a study conducted in Estonia, Ireland, Mexico, The Netherlands, Poland, Spain, and Sweden (N = 1345), in which participants evaluated stories presenting various types of lies, we found usefulness of relying on the dimensions. Results showed that in the joint sample the most acceptable were other-oriented lies concerning private life, then other-oriented lies in the professional domain, followed by egoistic lies in the professional domain; and the least acceptance was shown for egoistic lies regarding one's private life. We found a negative correlation between acceptance of a behavior and the evaluation of its deceitfulness.

Lie bialgebras with triangular decomposition

International Nuclear Information System (INIS)

Andruskiewitsch, N.; Levstein, F.

1992-06-01

Lie bialgebras originated in a triangular decomposition of the underlying Lie algebra are discussed. The explicit formulas for the quantization of the Heisenberg Lie algebra and some motion Lie algebras are given, as well as the algebra of rational functions on the quantum Heisenberg group and the formula for the universal R-matrix. (author). 17 refs

Verbal lie detection

NARCIS (Netherlands)

Vrij, Aldert; Taylor, Paul J.; Picornell, Isabel; Oxburgh, Gavin; Myklebust, Trond; Grant, Tim; Milne, Rebecca

2015-01-01

In this chapter, we discuss verbal lie detection and will argue that speech content can be revealing about deception. Starting with a section discussing the, in our view, myth that non-verbal behaviour would be more revealing about deception than speech, we then provide an overview of verbal lie

LIE n-RACKS

OpenAIRE

Biyogmam, Guy Roger

2011-01-01

In this paper, we introduce the category of Lie $n$-racks and generalize several results known on racks. In particular, we show that the tangent space of a Lie $n$-Rack at the neutral element has a Leibniz $n$-algebra structure. We also define a cohomology theory of $n$-racks..

From simplicial Lie algebras and hypercrossed complexes to differential graded Lie algebras via 1-jets

OpenAIRE

Jurco, Branislav

2011-01-01

Let g be a simplicial Lie algebra with Moore complex Ng of length k. Let G be the simplicial Lie group integrating g, which is simply connected in each simplicial level. We use the 1-jet of the classifying space of G to construct, starting from g, a Lie k-algebra L. The so constructed Lie k-algebra L is actually a differential graded Lie algebra. The differential and the brackets are explicitly described in terms (of a part) of the corresponding k-hypercrossed complex structure of Ng. The res...

Nonflexible Lie-admissible algebras

International Nuclear Information System (INIS)

Myung, H.C.

1978-01-01

We discuss the structure of Lie-admissible algebras which are defined by nonflexible identities. These algebras largely arise from the antiflexible algebras, 2-varieties and associator dependent algebras. The nonflexible Lie-admissible algebras in our discussion are in essence byproducts of the study of nonassociative algebras defined by identities of degree 3. The main purpose is to discuss the classification of simple Lie-admissible algebras of nonflexible type

Isomorphism of Intransitive Linear Lie Equations

Directory of Open Access Journals (Sweden)

Jose Miguel Martins Veloso

2009-11-01

Full Text Available We show that formal isomorphism of intransitive linear Lie equations along transversal to the orbits can be extended to neighborhoods of these transversal. In analytic cases, the word formal is dropped from theorems. Also, we associate an intransitive Lie algebra with each intransitive linear Lie equation, and from the intransitive Lie algebra we recover the linear Lie equation, unless of formal isomorphism. The intransitive Lie algebra gives the structure functions introduced by É. Cartan.

Filiform Lie algebras of order 3

Science.gov (United States)

Navarro, R. M.

2014-04-01

The aim of this work is to generalize a very important type of Lie algebras and superalgebras, i.e., filiform Lie (super)algebras, into the theory of Lie algebras of order F. Thus, the concept of filiform Lie algebras of order F is obtained. In particular, for F = 3 it has been proved that by using infinitesimal deformations of the associated model elementary Lie algebra it can be obtained families of filiform elementary lie algebras of order 3, analogously as that occurs into the theory of Lie algebras [M. Vergne, "Cohomologie des algèbres de Lie nilpotentes. Application à l'étude de la variété des algèbres de Lie nilpotentes," Bull. Soc. Math. France 98, 81-116 (1970)]. Also we give the dimension, using an adaptation of the {sl}(2,{C})-module Method, and a basis of such infinitesimal deformations in some generic cases.

When is a lie more of a lie? Moral judgment mediates the relationship between perceived benefits of others and lie-labeling

Directory of Open Access Journals (Sweden)

Cantarero Katarzyna

2017-06-01

Full Text Available Lay perceptions of lying are argued to consist of a lie prototype. The latter was found to entail the intention to deceive, belief in falsity and falsity (Coleman & Kay, 1981. We proposed and found that the perceptions of the benefits of others are also an important factor that influences the extent, to which an act of intentional misleading someone to foster a false belief is labeled as a lie. Drawing from the intuitionist model of moral judgments (Haidt, 2001 we assumed that moral judgment of the behaviour would mediate the relationship. In Study 1 we analyzed data coming from a crosscultural project and found that perceived intention to benefit others was negatively related to lie labeling and that this relationship was mediated by the moral judgment of that act. In Study 2 we found that manipulating the benefits of others influenced the extent, to which an act of intentional misleading in order to foster a false belief is labeled as a lie and that, again, this relationship is mediated by the moral judgment of that act.

Lie Algebras and Integrable Systems

International Nuclear Information System (INIS)

Zhang Yufeng; Mei Jianqin

2012-01-01

A 3 × 3 matrix Lie algebra is first introduced, its subalgebras and the generated Lie algebras are obtained, respectively. Applications of a few Lie subalgebras give rise to two integrable nonlinear hierarchies of evolution equations from their reductions we obtain the nonlinear Schrödinger equations, the mKdV equations, the Broer-Kaup (BK) equation and its generalized equation, etc. The linear and nonlinear integrable couplings of one integrable hierarchy presented in the paper are worked out by casting a 3 × 3 Lie subalgebra into a 2 × 2 matrix Lie algebra. Finally, we discuss the elliptic variable solutions of a generalized BK equation. (general)

Filiform Lie algebras of order 3

International Nuclear Information System (INIS)

Navarro, R. M.

2014-01-01

The aim of this work is to generalize a very important type of Lie algebras and superalgebras, i.e., filiform Lie (super)algebras, into the theory of Lie algebras of order F. Thus, the concept of filiform Lie algebras of order F is obtained. In particular, for F = 3 it has been proved that by using infinitesimal deformations of the associated model elementary Lie algebra it can be obtained families of filiform elementary lie algebras of order 3, analogously as that occurs into the theory of Lie algebras [M. Vergne, “Cohomologie des algèbres de Lie nilpotentes. Application à l’étude de la variété des algèbres de Lie nilpotentes,” Bull. Soc. Math. France 98, 81–116 (1970)]. Also we give the dimension, using an adaptation of the sl(2,C)-module Method, and a basis of such infinitesimal deformations in some generic cases

On lying and deceiving.

OpenAIRE

Bakhurst, D

1992-01-01

This article challenges Jennifer Jackson's recent defence of doctors' rights to deceive patients. Jackson maintains there is a general moral difference between lying and intentional deception: while doctors have a prima facie duty not to lie, there is no such obligation to avoid deception. This paper argues 1) that an examination of cases shows that lying and deception are often morally equivalent, and 2) that Jackson's position is premised on a species of moral functionalism that misconstrue...

Theory of super LIE groups

International Nuclear Information System (INIS)

Prakash, M.

1985-01-01

The theory of supergravity has attracted increasing attention in the recent years as a unified theory of elementary particle interactions. The superspace formulation of the theory is highly suggestive of an underlying geometrical structure of superspace. It also incorporates the beautifully geometrical general theory of relativity. It leads us to believe that a better understanding of its geometry would result in a better understanding of the theory itself, and furthermore, that the geometry of superspace would also have physical consequences. As a first step towards that goal, we develop here a theory of super Lie groups. These are groups that have the same relation to a super Lie algebra as Lie groups have to a Lie algebra. More precisely, a super Lie group is a super-manifold and a group such that the group operations are super-analytic. The super Lie algebra of a super Lie group is related to the local properties of the group near the identity. This work develops the algebraic and super-analytical tools necessary for our theory, including proofs of a set of existence and uniqueness theorems for a class of super-differential equations

Computations in finite-dimensional Lie algebras

Directory of Open Access Journals (Sweden)

A. M. Cohen

1997-12-01

Full Text Available This paper describes progress made in context with the construction of a general library of Lie algebra algorithms, called ELIAS (Eindhoven Lie Algebra System, within the computer algebra package GAP. A first sketch of the package can be found in Cohen and de Graaf[1]. Since then, in a collaborative effort with G. Ivanyos, the authors have continued to develop algorithms which were implemented in ELIAS by the second author. These activities are part of a bigger project, called ACELA and financed by STW, the Dutch Technology Foundation, which aims at an interactive book on Lie algebras (cf. Cohen and Meertens [2]. This paper gives a global description of the main ways in which to present Lie algebras on a computer. We focus on the transition from a Lie algebra abstractly given by an array of structure constants to a Lie algebra presented as a subalgebra of the Lie algebra of n×n matrices. We describe an algorithm typical of the structure analysis of a finite-dimensional Lie algebra: finding a Levi subalgebra of a Lie algebra.

Lying in Business : Insights from Hannah Arendt’s ‘Lying in Politics’

NARCIS (Netherlands)

Eenkhoorn, P.; Graafland, J.J.

2010-01-01

The famous political philosopher Hannah Arendt develops several arguments why truthfulness cannot be counted among the political virtues. This article shows that similar arguments apply to lying in business. Based on Hannah Arendt’s theory, we distinguish five reasons why lying is a structural

Thioxanthone based 9-[2-(methyl-phenyl-amino)-acetyl]-thia-naphthacene-12-one as a visible photoinitiator

Energy Technology Data Exchange (ETDEWEB)

Doğruyol, Sevnur Keskin [Department of Chemistry, Yıldız Technical University, Davutpasa Campus, Esenler, 34220 Istanbul (Turkey); Doğruyol, Zekeriya [Department of Engineering Science, Istanbul University, 34850, Avcılar, Istanbul (Turkey); Arsu, Nergis, E-mail: narsu@yildiz.edu.tr [Department of Chemistry, Yıldız Technical University, Davutpasa Campus, Esenler, 34220 Istanbul (Turkey)

2013-06-15

Photoinitiators that operate in the visible range of the electromagnetic spectrum have widespread applications. Thioxanthone based 9-[2-(methyl-phenyl-amino)-acetyl]-thia-naphthacene-12-one (TX-MPA) was synthesized and the characterization of this initiator was confirmed by spectral analysis methods. TX-MPA has excellent absorption properties in the visible range (ε{sub 480} {sub nm}=3576 L/mol.cm). Photophysical studies; fluorescence quantum yield (φ{sub f}=0.22, DPA), phosphorescence lifetime (τ{sub p}=115 ms) and triplet lifetime (τ=190 ns) were explored. To explore the initiation mechanism of TX-MPA, besides the photophysical and photochemical studies, the polymer (PMMA) obtained from the photopolymerization studies was subjected to a phosphorescence study and τ{sub p} was found to be 105 ms compared to 115 ms for the initiator TX-MPA which proved attachment of the initiator to the polymer. Possibly both intermolecular and intramolecular hydrogen abstraction, occur during the initiation stage depending on the concentration of the initiator. Highlights: ► Synthesis and photophysical properties of a visible photoinitiator (TX-MPA) are proposed. ► TX-MPA has high molar absorption values in the visible region. ► TX-MPA can initiate photopolymerization of methylmethacrylate monomer under UV and sunlight. ► Inter or intramolecular hydrogen abstraction mechanisms occur depending on initiator concentration.

Lying relies on the truth

NARCIS (Netherlands)

Debey, E.; De Houwer, J.; Verschuere, B.

2014-01-01

Cognitive models of deception focus on the conflict-inducing nature of the truth activation during lying. Here we tested the counterintuitive hypothesis that the truth can also serve a functional role in the act of lying. More specifically, we examined whether the construction of a lie can involve a

Lie families: theory and applications

International Nuclear Information System (INIS)

Carinena, Jose F; Grabowski, Janusz; De Lucas, Javier

2010-01-01

We analyze the families of non-autonomous systems of first-order ordinary differential equations admitting a common time-dependent superposition rule, i.e. a time-dependent map expressing any solution of each of these systems in terms of a generic set of particular solutions of the system and some constants. We next study the relations of these families, called Lie families, with the theory of Lie and quasi-Lie systems and apply our theory to provide common time-dependent superposition rules for certain Lie families.

Classification and identification of Lie algebras

CERN Document Server

Snobl, Libor

2014-01-01

The purpose of this book is to serve as a tool for researchers and practitioners who apply Lie algebras and Lie groups to solve problems arising in science and engineering. The authors address the problem of expressing a Lie algebra obtained in some arbitrary basis in a more suitable basis in which all essential features of the Lie algebra are directly visible. This includes algorithms accomplishing decomposition into a direct sum, identification of the radical and the Levi decomposition, and the computation of the nilradical and of the Casimir invariants. Examples are given for each algorithm. For low-dimensional Lie algebras this makes it possible to identify the given Lie algebra completely. The authors provide a representative list of all Lie algebras of dimension less or equal to 6 together with their important properties, including their Casimir invariants. The list is ordered in a way to make identification easy, using only basis independent properties of the Lie algebras. They also describe certain cl...

The structure of complex Lie groups

CERN Document Server

Lee, Dong Hoon

2001-01-01

Complex Lie groups have often been used as auxiliaries in the study of real Lie groups in areas such as differential geometry and representation theory. To date, however, no book has fully explored and developed their structural aspects.The Structure of Complex Lie Groups addresses this need. Self-contained, it begins with general concepts introduced via an almost complex structure on a real Lie group. It then moves to the theory of representative functions of Lie groups- used as a primary tool in subsequent chapters-and discusses the extension problem of representations that is essential for studying the structure of complex Lie groups. This is followed by a discourse on complex analytic groups that carry the structure of affine algebraic groups compatible with their analytic group structure. The author then uses the results of his earlier discussions to determine the observability of subgroups of complex Lie groups.The differences between complex algebraic groups and complex Lie groups are sometimes subtle ...

Purposes and Effects of Lying.

Science.gov (United States)

Hample, Dale

Three exploratory studies were aimed at describing the purposes of lies and the consequences of lying. Data were collected through a partly open-ended questionnaire, a content analysis of several tape-recorded interviews, and a large-scale survey. The results showed that two of every three lies were told for selfish reasons, while three of every…

Teaching the Truth about Lies to Psychology Students: The Speed Lying Task

Science.gov (United States)

Pearson, Matthew R.; Richardson, Thomas A.

2013-01-01

To teach the importance of deception in everyday social life, an in-class activity called the "Speed Lying Task" was given in an introductory social psychology class. In class, two major research findings were replicated: Individuals detected deception at levels no better than expected by chance and lie detection confidence was unrelated…

On lying and deceiving.

Science.gov (United States)

Bakhurst, D

1992-06-01

This article challenges Jennifer Jackson's recent defence of doctors' rights to deceive patients. Jackson maintains there is a general moral difference between lying and intentional deception: while doctors have a prima facie duty not to lie, there is no such obligation to avoid deception. This paper argues 1) that an examination of cases shows that lying and deception are often morally equivalent, and 2) that Jackson's position is premised on a species of moral functionalism that misconstrues the nature of moral obligation. Against Jackson, it is argued that both lying and intentional deception are wrong where they infringe a patient's right to autonomy or his/her right to be treated with dignity. These rights represent 'deontological constraints' on action, defining what we must not do whatever the functional value of the consequences. Medical ethics must recognise such constraints if it is to contribute to the moral integrity of medical practice.

Gradings on simple Lie algebras

CERN Document Server

Elduque, Alberto

2013-01-01

Gradings are ubiquitous in the theory of Lie algebras, from the root space decomposition of a complex semisimple Lie algebra relative to a Cartan subalgebra to the beautiful Dempwolff decomposition of E_8 as a direct sum of thirty-one Cartan subalgebras. This monograph is a self-contained exposition of the classification of gradings by arbitrary groups on classical simple Lie algebras over algebraically closed fields of characteristic not equal to 2 as well as on some nonclassical simple Lie algebras in positive characteristic. Other important algebras also enter the stage: matrix algebras, the octonions, and the Albert algebra. Most of the presented results are recent and have not yet appeared in book form. This work can be used as a textbook for graduate students or as a reference for researchers in Lie theory and neighboring areas.

Automorphic Lie algebras with dihedral symmetry

International Nuclear Information System (INIS)

Knibbeler, V; Lombardo, S; A Sanders, J

2014-01-01

The concept of automorphic Lie algebras arises in the context of reduction groups introduced in the early 1980s in the field of integrable systems. automorphic Lie algebras are obtained by imposing a discrete group symmetry on a current algebra of Krichever–Novikov type. Past work shows remarkable uniformity between algebras associated to different reduction groups. For example, if the base Lie algebra is sl 2 (C) and the poles of the automorphic Lie algebra are restricted to an exceptional orbit of the symmetry group, changing the reduction group does not affect the Lie algebra structure. In this research we fix the reduction group to be the dihedral group and vary the orbit of poles as well as the group action on the base Lie algebra. We find a uniform description of automorphic Lie algebras with dihedral symmetry, valid for poles at exceptional and generic orbits. (paper)

The ease of lying

NARCIS (Netherlands)

Verschuere, B.; Spruyt, A.; Meijer, E.H.; Otgaar, H.

2011-01-01

Brain imaging studies suggest that truth telling constitutes the default of the human brain and that lying involves intentional suppression of the predominant truth response. By manipulating the truth proportion in the Sheffield lie test, we investigated whether the dominance of the truth response

Lie algebras and applications

CERN Document Server

Iachello, Francesco

2015-01-01

This course-based primer provides an introduction to Lie algebras and some of their applications to the spectroscopy of molecules, atoms, nuclei and hadrons. In the first part, it concisely presents the basic concepts of Lie algebras, their representations and their invariants. The second part includes a description of how Lie algebras are used in practice in the treatment of bosonic and fermionic systems. Physical applications considered include rotations and vibrations of molecules (vibron model), collective modes in nuclei (interacting boson model), the atomic shell model, the nuclear shell model, and the quark model of hadrons. One of the key concepts in the application of Lie algebraic methods in physics, that of spectrum generating algebras and their associated dynamic symmetries, is also discussed. The book highlights a number of examples that help to illustrate the abstract algebraic definitions and includes a summary of many formulas of practical interest, such as the eigenvalues of Casimir operators...

On lying and deceiving.

Science.gov (United States)

Bakhurst, D

1992-01-01

This article challenges Jennifer Jackson's recent defence of doctors' rights to deceive patients. Jackson maintains there is a general moral difference between lying and intentional deception: while doctors have a prima facie duty not to lie, there is no such obligation to avoid deception. This paper argues 1) that an examination of cases shows that lying and deception are often morally equivalent, and 2) that Jackson's position is premised on a species of moral functionalism that misconstrues the nature of moral obligation. Against Jackson, it is argued that both lying and intentional deception are wrong where they infringe a patient's right to autonomy or his/her right to be treated with dignity. These rights represent 'deontological constraints' on action, defining what we must not do whatever the functional value of the consequences. Medical ethics must recognise such constraints if it is to contribute to the moral integrity of medical practice. PMID:1619626

Exponentiation and deformations of Lie-admissible algebras

International Nuclear Information System (INIS)

Myung, H.C.

1982-01-01

The exponential function is defined for a finite-dimensional real power-associative algebra with unit element. The application of the exponential function is focused on the power-associative (p,q)-mutation of a real or complex associative algebra. Explicit formulas are computed for the (p,q)-mutation of the real envelope of the spin 1 algebra and the Lie algebra so(3) of the rotation group, in light of earlier investigations of the spin 1/2. A slight variant of the mutated exponential is interpreted as a continuous function of the Lie algebra into some isotope of the corresponding linear Lie group. The second part of this paper is concerned with the representation and deformation of a Lie-admissible algebra. The second cohomology group of a Lie-admissible algebra is introduced as a generalization of those of associative and Lie algebras in the Hochschild and Chevalley-Eilenberg theory. Some elementary theory of algebraic deformation of Lie-admissible algebras is discussed in view of generalization of that of associative and Lie algebras. Lie-admissible deformations are also suggested by the representation of Lie-admissible algebras. Some explicit examples of Lie-admissible deformation are given in terms of the (p,q)-mutation of associative deformation of an associative algebra. Finally, we discuss Lie-admissible deformations of order one

Lie algebra of conformal Killing–Yano forms

International Nuclear Information System (INIS)

Ertem, Ümit

2016-01-01

We provide a generalization of the Lie algebra of conformal Killing vector fields to conformal Killing–Yano forms. A new Lie bracket for conformal Killing–Yano forms that corresponds to slightly modified Schouten–Nijenhuis bracket of differential forms is proposed. We show that conformal Killing–Yano forms satisfy a graded Lie algebra in constant curvature manifolds. It is also proven that normal conformal Killing–Yano forms in Einstein manifolds also satisfy a graded Lie algebra. The constructed graded Lie algebras reduce to the graded Lie algebra of Killing–Yano forms and the Lie algebras of conformal Killing and Killing vector fields in special cases. (paper)

Fractional supersymmetry and infinite dimensional lie algebras

International Nuclear Information System (INIS)

Rausch de Traubenberg, M.

2001-01-01

In an earlier work extensions of supersymmetry and super Lie algebras were constructed consistently starting from any representation D of any Lie algebra g. Here it is shown how infinite dimensional Lie algebras appear naturally within the framework of fractional supersymmetry. Using a differential realization of g this infinite dimensional Lie algebra, containing the Lie algebra g as a sub-algebra, is explicitly constructed

Invariants of triangular Lie algebras

International Nuclear Information System (INIS)

Boyko, Vyacheslav; Patera, Jiri; Popovych, Roman

2007-01-01

Triangular Lie algebras are the Lie algebras which can be faithfully represented by triangular matrices of any finite size over the real/complex number field. In the paper invariants ('generalized Casimir operators') are found for three classes of Lie algebras, namely those which are either strictly or non-strictly triangular, and for so-called special upper triangular Lie algebras. Algebraic algorithm of Boyko et al (2006 J. Phys. A: Math. Gen.39 5749 (Preprint math-ph/0602046)), developed further in Boyko et al (2007 J. Phys. A: Math. Theor.40 113 (Preprint math-ph/0606045)), is used to determine the invariants. A conjecture of Tremblay and Winternitz (2001 J. Phys. A: Math. Gen.34 9085), concerning the number of independent invariants and their form, is corroborated

Lie algebroids in derived differential topology

NARCIS (Netherlands)

Nuiten, J.J.

2018-01-01

A classical principle in deformation theory asserts that any formal deformation problem is controlled by a differential graded Lie algebra. This thesis studies a generalization of this principle to Lie algebroids, and uses this to examine the interactions between the theory of Lie algebroids and the

Quantum Lie theory a multilinear approach

CERN Document Server

Kharchenko, Vladislav

2015-01-01

This is an introduction to the mathematics behind the phrase “quantum Lie algebra”. The numerous attempts over the last 15-20 years to define a quantum Lie algebra as an elegant algebraic object with a binary “quantum” Lie bracket have not been widely accepted. In this book, an alternative approach is developed that includes multivariable operations. Among the problems discussed are the following: a PBW-type theorem; quantum deformations of Kac--Moody algebras; generic and symmetric quantum Lie operations; the Nichols algebras; the Gurevich--Manin  Lie algebras;  and Shestakov--Umirbaev  operations for the Lie theory of nonassociative products.  Opening with an introduction for beginners and continuing as a textbook for graduate students in physics and mathematics, the book can also be used as a reference by more advanced readers. With the exception of the introductory chapter, the content of this monograph has not previously appeared in book form.

Lie Algebras Associated with Group U(n)

International Nuclear Information System (INIS)

Zhang Yufeng; Dong Huanghe; Honwah Tam

2007-01-01

Starting from the subgroups of the group U(n), the corresponding Lie algebras of the Lie algebra A 1 are presented, from which two well-known simple equivalent matrix Lie algebras are given. It follows that a few expanding Lie algebras are obtained by enlarging matrices. Some of them can be devoted to producing double integrable couplings of the soliton hierarchies of nonlinear evolution equations. Others can be used to generate integrable couplings involving more potential functions. The above Lie algebras are classified into two types. Only one type can generate the integrable couplings, whose Hamiltonian structure could be obtained by use of the quadratic-form identity. In addition, one condition on searching for integrable couplings is improved such that more useful Lie algebras are enlightened to engender. Then two explicit examples are shown to illustrate the applications of the Lie algebras. Finally, with the help of closed cycling operation relations, another way of producing higher-dimensional Lie algebras is given.

A PM7 dynamic residue-ligand interactions energy landscape of the BACE1 inhibitory pathway by hydroxyethylamine compounds. Part I: The flap closure process.

Science.gov (United States)

Gueto-Tettay, Carlos; Martinez-Consuegra, Alejandro; Zuchniarz, Joshua; Gueto-Tettay, Luis Roberto; Drosos-Ramírez, Juan Carlos

2017-09-01

BACE1 is an enzyme of scientific interest because it participates in the progression of Alzheimer's disease. Hydroxyethylamines (HEAs) are a family of compounds which exhibit inhibitory activity toward BACE1 at a nanomolar level, favorable pharmacokinetic properties and oral bioavailability. The first step in the inhibition of BACE1 by HEAs consists of their entrance into the protease active site and the resultant conformational change in the protein, from Apo to closed form. These two conformations differ in the position of an antiparallel loop (called the flap) which covers the entrance to the catalytic site. For BACE1, closure of this flap is vital to its catalytic activity and to inhibition of the enzyme due to the new interactions thereby formed with the ligand. In the present study a dynamic energy landscape of residue-ligand interaction energies (ReLIE) measured for 112 amino acids in the BACE1 active site and its immediate vicinity during the closure of the flap induced by 8 HEAs of different inhibitory power is presented. A total of 6.272 million ReLIE calculations, based on the PM7 semiempirical method, provided a deep and quantitative view of the first step in the inhibition of the aspartyl protease. The information suggests that residues Asp93, Asp289, Thr292, Thr293, Asn294 and Arg296 are anchor points for the ligand, accounting for approximately 45% of the total protein-ligand interaction. Additionally, flap closure improved the BACE1-HEA interaction by around 25%. Furthermore, the inhibitory activity of HEAs could be related to the capacity of these ligands to form said anchor point interactions and maintain them over time: the lack of some of these anchor interactions delayed flap closure or impeded it completely, or even caused the flap to reopen. The methodology employed here could be used as a tool to evaluate future structural modifications which lead to improvements in the favorability and stability of BACE1-HEA ReLIEs, aiding in the design of

Interaction Entropy: A New Paradigm for Highly Efficient and Reliable Computation of Protein-Ligand Binding Free Energy.

Science.gov (United States)

Duan, Lili; Liu, Xiao; Zhang, John Z H

2016-05-04

Efficient and reliable calculation of protein-ligand binding free energy is a grand challenge in computational biology and is of critical importance in drug design and many other molecular recognition problems. The main challenge lies in the calculation of entropic contribution to protein-ligand binding or interaction systems. In this report, we present a new interaction entropy method which is theoretically rigorous, computationally efficient, and numerically reliable for calculating entropic contribution to free energy in protein-ligand binding and other interaction processes. Drastically different from the widely employed but extremely expensive normal mode method for calculating entropy change in protein-ligand binding, the new method calculates the entropic component (interaction entropy or -TΔS) of the binding free energy directly from molecular dynamics simulation without any extra computational cost. Extensive study of over a dozen randomly selected protein-ligand binding systems demonstrated that this interaction entropy method is both computationally efficient and numerically reliable and is vastly superior to the standard normal mode approach. This interaction entropy paradigm introduces a novel and intuitive conceptual understanding of the entropic effect in protein-ligand binding and other general interaction systems as well as a practical method for highly efficient calculation of this effect.

Vertex ring-indexed Lie algebras

International Nuclear Information System (INIS)

Fairlie, David; Zachos, Cosmas

2005-01-01

Infinite-dimensional Lie algebras are introduced, which are only partially graded, and are specified by indices lying on cyclotomic rings. They may be thought of as generalizations of the Onsager algebra, but unlike it, or its sl(n) generalizations, they are not subalgebras of the loop algebras associated with sl(n). In a particular interesting case associated with sl(3), their indices lie on the Eisenstein integer triangular lattice, and these algebras are expected to underlie vertex operator combinations in CFT, brane physics, and graphite monolayers

Classification of simple flexible Lie-admissible algebras

International Nuclear Information System (INIS)

Okubo, S.; Myung, H.C.

1979-01-01

Let A be a finite-dimensional flexible Lie-admissible algebra over the complex field such that A - is a simple Lie algebra. It is shown that either A is itself a Lie algebra isomorphic to A - or A - is a Lie algebra of type A/sub n/ (n greater than or equal to 2). In the latter case, A is isomorphic to the algebra defined on the space of (n + 1) x (n + 1) traceless matrices with multiplication given by x * y = μxy + (1 - μ)yx - (1/(n + 100 Tr (xy) E where μ is a fixed scalar, xy denotes the matrix operators in Lie algebras which has been studied in theoretical physics. We also discuss a broader class of Lie algebras over arbitrary field of characteristic not equal to 2, called quasi-classical, which includes semisimple as well as reductive Lie algebras. For this class of Lie algebras, we can introduce a multiplication which makes the adjoint operator space into an associative algebra. When L is a Lie algebra with nondegenerate killing form, it is shown that the adjoint operator algebra of L in the adjoint representation becomes a commutative associative algebra with unit element and its dimension is 1 or 2 if L is simple over the complex field. This is related to the known result that a Lie algebra of type A/sub n/ (n greater than or equal to 2) alone has a nonzero completely symmetric adjoint operator in the adjoint representation while all other algebras have none. Finally, Lie-admissible algebras associated with bilinear form are investigated

Continuum analogues of contragredient Lie algebras

International Nuclear Information System (INIS)

Saveliev, M.V.; Vershik, A.M.

1989-03-01

We present an axiomatic formulation of a new class of infinite-dimensional Lie algebras - the generalizations of Z-graded Lie algebras with, generally speaking, an infinite-dimensional Cartan subalgebra and a contiguous set of roots. We call such algebras ''continuum Lie algebras''. The simple Lie algebras of constant growth are encapsulated in our formulation. We pay particular attention to the case when the local algebra is parametrized by a commutative algebra while the Cartan operator (the generalization of the Cartan matrix) is a linear operator. Special examples of these algebras are the Kac-Moody algebras, algebras of Poisson brackets, algebras of vector fields on a manifold, current algebras, and algebras with differential or integro-differential Cartan operator. The nonlinear dynamical systems associated with the continuum contragredient Lie algebras are also considered. (author). 9 refs

Lying in neuropsychology.

Science.gov (United States)

Seron, X

2014-10-01

The issue of lying occurs in neuropsychology especially when examinations are conducted in a forensic context. When a subject intentionally either presents non-existent deficits or exaggerates their severity to obtain financial or material compensation, this behaviour is termed malingering. Malingering is discussed in the general framework of lying in psychology, and the different procedures used by neuropsychologists to evidence a lack of collaboration at examination are briefly presented and discussed. When a lack of collaboration is observed, specific emphasis is placed on the difficulty in unambiguously establishing that this results from the patient's voluntary decision. Copyright © 2014. Published by Elsevier SAS.

The First Honest Book about Lies.

Science.gov (United States)

Kincher, Jonni; Espeland, Pamela, Ed.

Readers learn how to discern the truth from lies through a series of activities, games, and experiments. This book invites young students to look at lies in a fair and balanced way. Different types of lies are examined and the purposes they serve and discussed. Problem solving activities are given. The book is organized in nine chapters,…

On Deformations and Contractions of Lie Algebras

Directory of Open Access Journals (Sweden)

Marc de Montigny

2006-05-01

Full Text Available In this contributed presentation, we discuss and compare the mutually opposite procedures of deformations and contractions of Lie algebras. We suggest that with appropriate combinations of both procedures one may construct new Lie algebras. We first discuss low-dimensional Lie algebras and illustrate thereby that whereas for every contraction there exists a reverse deformation, the converse is not true in general. Also we note that some Lie algebras belonging to parameterized families are singled out by the irreversibility of deformations and contractions. After reminding that global deformations of the Witt, Virasoro, and affine Kac-Moody algebras allow one to retrieve Lie algebras of Krichever-Novikov type, we contract the latter to find new infinite dimensional Lie algebras.

Lagrangian submanifolds and dynamics on Lie algebroids

International Nuclear Information System (INIS)

Leon, Manuel de; Marrero, Juan C; MartInez, Eduardo

2005-01-01

In some previous papers, a geometric description of Lagrangian mechanics on Lie algebroids has been developed. In this topical review, we give a Hamiltonian description of mechanics on Lie algebroids. In addition, we introduce the notion of a Lagrangian submanifold of a symplectic Lie algebroid and we prove that the Lagrangian (Hamiltonian) dynamics on Lie algebroids may be described in terms of Lagrangian submanifolds of symplectic Lie algebroids. The Lagrangian (Hamiltonian) formalism on Lie algebroids permits us to deal with Lagrangian (Hamiltonian) functions not defined necessarily on tangent (cotangent) bundles. Thus, we may apply our results to the projection of Lagrangian (Hamiltonian) functions which are invariant under the action of a symmetry Lie group. As a consequence, we obtain that Lagrange-Poincare (Hamilton-Poincare) equations are the Euler-Lagrange (Hamilton) equations associated with the corresponding Atiyah algebroid. Moreover, we prove that Lagrange-Poincare (Hamilton-Poincare) equations are the local equations defining certain Lagrangian submanifolds of symplectic Atiyah algebroids. (topical review)

Pro-Lie Groups: A Survey with Open Problems

Directory of Open Access Journals (Sweden)

Karl H. Hofmann

2015-07-01

Full Text Available A topological group is called a pro-Lie group if it is isomorphic to a closed subgroup of a product of finite-dimensional real Lie groups. This class of groups is closed under the formation of arbitrary products and closed subgroups and forms a complete category. It includes each finite-dimensional Lie group, each locally-compact group that has a compact quotient group modulo its identity component and, thus, in particular, each compact and each connected locally-compact group; it also includes all locally-compact Abelian groups. This paper provides an overview of the structure theory and the Lie theory of pro-Lie groups, including results more recent than those in the authors’ reference book on pro-Lie groups. Significantly, it also includes a review of the recent insight that weakly-complete unital algebras provide a natural habitat for both pro-Lie algebras and pro-Lie groups, indeed for the exponential function that links the two. (A topological vector space is weakly complete if it is isomorphic to a power RX of an arbitrary set of copies of R. This class of real vector spaces is at the basis of the Lie theory of pro-Lie groups. The article also lists 12 open questions connected to pro-Lie groups.

Particle-like structure of coaxial Lie algebras

Science.gov (United States)

Vinogradov, A. M.

2018-01-01

This paper is a natural continuation of Vinogradov [J. Math. Phys. 58, 071703 (2017)] where we proved that any Lie algebra over an algebraically closed field or over R can be assembled in a number of steps from two elementary constituents, called dyons and triadons. Here we consider the problems of the construction and classification of those Lie algebras which can be assembled in one step from base dyons and triadons, called coaxial Lie algebras. The base dyons and triadons are Lie algebra structures that have only one non-trivial structure constant in a given basis, while coaxial Lie algebras are linear combinations of pairwise compatible base dyons and triadons. We describe the maximal families of pairwise compatible base dyons and triadons called clusters, and, as a consequence, we give a complete description of the coaxial Lie algebras. The remarkable fact is that dyons and triadons in clusters are self-organised in structural groups which are surrounded by casings and linked by connectives. We discuss generalisations and applications to the theory of deformations of Lie algebras.

Crystal structure of di-μ-chlorido-bis[dichloridobis(methanol-κOiridium(III] dihydrate: a surprisingly simple chloridoiridium(III dinuclear complex with methanol ligands

Directory of Open Access Journals (Sweden)

Joseph S. Merola

2015-05-01

Full Text Available The reaction between IrCl3·xH2O in methanol led to the formation of small amounts of the title compound, [Ir2Cl6(CH3OH4]·2H2O, which consists of two IrCl4O2 octahedra sharing an edge via chloride bridges. The molecule lies across an inversion center. Each octahedron can be envisioned as being comprised of four chloride ligands in the equatorial plane with methanol ligands in the axial positions. A lattice water molecule is strongly hydrogen-bonded to the coordinating methanol ligands and weak interactions with coordinating chloride ligands lead to the formation of a three-dimensional network. This is a surprising structure given that, while many reactions of iridium chloride hydrate are carried out in alcoholic solvents, especially methanol and ethanol, this is the first structure of a chloridoiridium compound with only methanol ligands.

Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2

Science.gov (United States)

Rifai, Eko Aditya; van Dijk, Marc; Vermeulen, Nico P. E.; Geerke, Daan P.

2018-01-01

Computational protein binding affinity prediction can play an important role in drug research but performing efficient and accurate binding free energy calculations is still challenging. In the context of phase 2 of the Drug Design Data Resource (D3R) Grand Challenge 2 we used our automated eTOX ALLIES approach to apply the (iterative) linear interaction energy (LIE) method and we evaluated its performance in predicting binding affinities for farnesoid X receptor (FXR) agonists. Efficiency was obtained by our pre-calibrated LIE models and molecular dynamics (MD) simulations at the nanosecond scale, while predictive accuracy was obtained for a small subset of compounds. Using our recently introduced reliability estimation metrics, we could classify predictions with higher confidence by featuring an applicability domain (AD) analysis in combination with protein-ligand interaction profiling. The outcomes of and agreement between our AD and interaction-profile analyses to distinguish and rationalize the performance of our predictions highlighted the relevance of sufficiently exploring protein-ligand interactions during training and it demonstrated the possibility to quantitatively and efficiently evaluate if this is achieved by using simulation data only.

Perspectives in Lie theory

CERN Document Server

Carnovale, Giovanna; Caselli, Fabrizio; Concini, Corrado; Sole, Alberto

2017-01-01

Lie theory is a mathematical framework for encoding the concept of symmetries of a problem, and was the central theme of an INdAM intensive research period at the Centro de Giorgi in Pisa, Italy, in the academic year 2014-2015. This book gathers the key outcomes of this period, addressing topics such as: structure and representation theory of vertex algebras, Lie algebras and superalgebras, as well as hyperplane arrangements with different approaches, ranging from geometry and topology to combinatorics.

Testosterone administration reduces lying in men.

Directory of Open Access Journals (Sweden)

Matthias Wibral

Full Text Available Lying is a pervasive phenomenon with important social and economic implications. However, despite substantial interest in the prevalence and determinants of lying, little is known about its biological foundations. Here we study a potential hormonal influence, focusing on the steroid hormone testosterone, which has been shown to play an important role in social behavior. In a double-blind placebo-controlled study, 91 healthy men (24.32±2.73 years received a transdermal administration of 50 mg of testosterone (n=46 or a placebo (n=45. Subsequently, subjects participated in a simple task, in which their payoff depended on the self-reported outcome of a die-roll. Subjects could increase their payoff by lying without fear of being caught. Our results show that testosterone administration substantially decreases lying in men. Self-serving lying occurred in both groups, however, reported payoffs were significantly lower in the testosterone group (p<0.01. Our results contribute to the recent debate on the effect of testosterone on prosocial behavior and its underlying channels.

Classification of real Lie superalgebras based on a simple Lie algebra, giving rise to interesting examples involving {mathfrak {su}}(2,2)

Science.gov (United States)

Guzzo, H.; Hernández, I.; Sánchez-Valenzuela, O. A.

2014-09-01

Finite dimensional semisimple real Lie superalgebras are described via finite dimensional semisimple complex Lie superalgebras. As an application of these results, finite dimensional real Lie superalgebras mathfrak {m}=mathfrak {m}_0 oplus mathfrak {m}_1 for which mathfrak {m}_0 is a simple Lie algebra are classified up to isomorphism.

The Centroid of a Lie Triple Algebra

Directory of Open Access Journals (Sweden)

Xiaohong Liu

2013-01-01

Full Text Available General results on the centroids of Lie triple algebras are developed. Centroids of the tensor product of a Lie triple algebra and a unitary commutative associative algebra are studied. Furthermore, the centroid of the tensor product of a simple Lie triple algebra and a polynomial ring is completely determined.

Enveloping algebras of Lie groups with descrete series

International Nuclear Information System (INIS)

Nguyen huu Anh; Vuong manh Son

1990-09-01

In this article we shall prove that the enveloping algebra of the Lie algebra of some unimodular Lie group having discrete series, when localized at some element of the center, is isomorphic to the tensor product of a Weyl algebra over the ring of Laurent polynomials of one variable and the enveloping algebra of some reductive Lie algebra. In particular, it will be proved that the Lie algebra of a unimodular solvable Lie group having discrete series satisfies the Gelfand-Kirillov conjecture. (author). 6 refs

Lie n-algebras of BPS charges

Energy Technology Data Exchange (ETDEWEB)

Sati, Hisham [University of Pittsburgh,Pittsburgh, PA, 15260 (United States); Mathematics Program, Division of Science and Mathematics, New York University Abu Dhabi,Saadiyat Island, Abu Dhabi (United Arab Emirates); Schreiber, Urs [Mathematics Institute of the Academy,Žitna 25, Praha 1, 115 67 (Czech Republic)

2017-03-16

We uncover higher algebraic structures on Noether currents and BPS charges. It is known that equivalence classes of conserved currents form a Lie algebra. We show that at least for target space symmetries of higher parameterized WZW-type sigma-models this naturally lifts to a Lie (p+1)-algebra structure on the Noether currents themselves. Applied to the Green-Schwarz-type action functionals for super p-brane sigma-models this yields super Lie (p+1)-algebra refinements of the traditional BPS brane charge extensions of supersymmetry algebras. We discuss this in the generality of higher differential geometry, where it applies also to branes with (higher) gauge fields on their worldvolume. Applied to the M5-brane sigma-model we recover and properly globalize the M-theory super Lie algebra extension of 11-dimensional superisometries by 2-brane and 5-brane charges. Passing beyond the infinitesimal Lie theory we find cohomological corrections to these charges in higher analogy to the familiar corrections for D-brane charges as they are lifted from ordinary cohomology to twisted K-theory. This supports the proposal that M-brane charges live in a twisted cohomology theory.

The representations of Lie groups and geometric quantizations

International Nuclear Information System (INIS)

Zhao Qiang

1998-01-01

In this paper we discuss the relation between representations of Lie groups and geometric quantizations. A series of representations of Lie groups are constructed by geometric quantization of coadjoint orbits. Particularly, all representations of compact Lie groups, holomorphic discrete series of representations and spherical representations of reductive Lie groups are constructed by geometric quantizations of elliptic and hyperbolic coadjoint orbits. (orig.)

Lie-superalgebraical aspects of quantum statistics

International Nuclear Information System (INIS)

Palev, T.D.

1978-01-01

The Lie-superalgebraical properties of the ordinary quantum statistics are discussed with the aim of possible generalization in quantum theory and in theoretical physics. It is indicated that the algebra generated by n pairs of Fermi or paraFermi operators is isomorphic to the classical simple Lie algebra Bsub(n) of the SO(2n+1) orthogonal group, whereas n pairs of Bose or paraBose operators generate the simple orthosympletic superalgebra B(O,n). The transition to infinite number of creation and annihilation operators (n → infinity) does not change a superalgebraic structure. Hence, ordinary Bose and Fermi quantization can be considered as quantization over definite irreducible representations of two simple Lie superalgebras. The idea is given of how one can introduce creation and annihilation operators that satisfy the second quantization postulates and generate other simple Lie superalgebras

Testosterone Administration Reduces Lying in Men

NARCIS (Netherlands)

Wibral, M.; Dohmen, T.J.; Klingmüller, Dietrich; Weber, Bernd; Falk, Armin

2012-01-01

Lying is a pervasive phenomenon with important social and economic implications. However, despite substantial interest in the prevalence and determinants of lying, little is known about its biological foundations. Here we study a potential hormonal influence, focusing on the steroid hormone

Reductive Lie-admissible algebras applied to H-spaces and connections

International Nuclear Information System (INIS)

Sagle, A.A.

1982-01-01

An algebra A with multiplication xy is Lie-admissible if the vector space A with new multiplication [x,y] = xy-yx is a Lie algebra; we denote this Lie algebra by A - . Thus, an associative algebra is Lie-admissible but a Cayley algebra is not Lie-admissible. In this paper we show how Lie-admissible algebras arise from Lie groups and their application to differential geometry on Lie groups via the following theorem. Let A be an n-dimensional Lie-admissible algebra over the reals. Let G be a Lie group with multiplication function μ and with Lie algebra g which is isomorphic to A - . Then there exiss a corrdinate system at the identify e in G which represents μ by a function F:gxg→g defined locally at the origin, such that the second derivative, F 2 , at the origin defines on the vector space g the structure of a nonassociative algebra (g, F 2 ). Furthermore this algebra is isomorphic to A and (g, F 2 ) - is isomorphic to A - . Thus roughly, any Lie-admissible algebra is isomorphic to an algebra obtained from a Lie algebra via a change of coordinates in the Lie group. Lie algebras arise by using canonical coordinates and the Campbell-Hausdorff formula. Applications of this show that any G-invariant psuedo-Riemannian connection on G is completely determined by a suitable Lie-admissible algebra. These results extend to H-spaces, reductive Lie-admissible algebras and connections on homogeneous H-spaces. Thus, alternative and other non-Lie-admissible algebras can be utilized

The Effect of Telling Lies on Belief in the Truth

Directory of Open Access Journals (Sweden)

Danielle Polage

2017-11-01

Full Text Available The current study looks at the effect of telling lies, in contrast to simply planning lies, on participants’ belief in the truth. Participants planned and told a lie, planned to tell a lie but didn’t tell it, told an unplanned lie, or neither planned nor told a lie (control about events that did not actually happen to them. Participants attempted to convince researchers that all of the stories told were true. Results show that telling a lie plays a more important role in inflating belief scores than simply preparing the script of a lie. Cognitive dissonance may lead to motivated forgetting of information that does not align with the lie. This research suggests that telling lies may lead to confusion as to the veracity of the lie leading to inflated belief scores.

Biderivations of finite dimensional complex simple Lie algebras

OpenAIRE

Tang, Xiaomin

2016-01-01

In this paper, we prove that a biderivation of a finite dimensional complex simple Lie algebra without the restriction of skewsymmetric is inner. As an application, the biderivation of a general linear Lie algebra is presented. In particular, we find a class of a non-inner and non-skewsymmetric biderivations. Furthermore, we also get the forms of linear commuting maps on the finite dimensional complex simple Lie algebra or general linear Lie algebra.

AutoSite: an automated approach for pseudo-ligands prediction—from ligand-binding sites identification to predicting key ligand atoms

Science.gov (United States)

Ravindranath, Pradeep Anand; Sanner, Michel F.

2016-01-01

Motivation: The identification of ligand-binding sites from a protein structure facilitates computational drug design and optimization, and protein function assignment. We introduce AutoSite: an efficient software tool for identifying ligand-binding sites and predicting pseudo ligand corresponding to each binding site identified. Binding sites are reported as clusters of 3D points called fills in which every point is labelled as hydrophobic or as hydrogen bond donor or acceptor. From these fills AutoSite derives feature points: a set of putative positions of hydrophobic-, and hydrogen-bond forming ligand atoms. Results: We show that AutoSite identifies ligand-binding sites with higher accuracy than other leading methods, and produces fills that better matches the ligand shape and properties, than the fills obtained with a software program with similar capabilities, AutoLigand. In addition, we demonstrate that for the Astex Diverse Set, the feature points identify 79% of hydrophobic ligand atoms, and 81% and 62% of the hydrogen acceptor and donor hydrogen ligand atoms interacting with the receptor, and predict 81.2% of water molecules mediating interactions between ligand and receptor. Finally, we illustrate potential uses of the predicted feature points in the context of lead optimization in drug discovery projects. Availability and Implementation: http://adfr.scripps.edu/AutoDockFR/autosite.html Contact: sanner@scripps.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:27354702

Graded-Lie-algebra cohomology and supergravity

International Nuclear Information System (INIS)

D'Auria, R.; Fre, P.; Regge, T.

1980-01-01

Detailed explanations of the cohomology invoked in the group-manifold approach to supergravity is given. The Chevalley cohomology theory of Lie algebras is extended to graded Lie algebras. The scheme of geometrical theories is enlarged so to include cosmological terms and higher powers of the curvature. (author)

White Lies in Hand: Are Other-Oriented Lies Modified by Hand Gestures? Possibly Not.

Science.gov (United States)

Cantarero, Katarzyna; Parzuchowski, Michal; Dukala, Karolina

2017-01-01

Previous studies have shown that the hand-over-heart gesture is related to being more honest as opposed to using self-centered dishonesty. We assumed that the hand-over-heart gesture would also relate to other-oriented dishonesty, though the latter differs highly from self-centered lying. In Study 1 ( N = 79), we showed that performing a hand-over-heart gesture diminished the tendency to use other-oriented white lies and that the fingers crossed behind one's back gesture was not related to higher dishonesty. We then pre-registered and conducted Study 2 ( N = 88), which was designed following higher methodological standards than Study 1. Contrary, to the findings of Study 1, we found that using the hand-over-heart gesture did not result in refraining from using other-oriented white lies. We discuss the findings of this failed replication indicating the importance of strict methodological guidelines in conducting research and also reflect on relatively small effect sizes related to some findings in embodied cognition.

Calculation of protein-ligand binding affinities.

Science.gov (United States)

Gilson, Michael K; Zhou, Huan-Xiang

2007-01-01

Accurate methods of computing the affinity of a small molecule with a protein are needed to speed the discovery of new medications and biological probes. This paper reviews physics-based models of binding, beginning with a summary of the changes in potential energy, solvation energy, and configurational entropy that influence affinity, and a theoretical overview to frame the discussion of specific computational approaches. Important advances are reported in modeling protein-ligand energetics, such as the incorporation of electronic polarization and the use of quantum mechanical methods. Recent calculations suggest that changes in configurational entropy strongly oppose binding and must be included if accurate affinities are to be obtained. The linear interaction energy (LIE) and molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) methods are analyzed, as are free energy pathway methods, which show promise and may be ready for more extensive testing. Ultimately, major improvements in modeling accuracy will likely require advances on multiple fronts, as well as continued validation against experiment.

3-Lie bialgebras (Lb,Cd and (Lb,Ce

Directory of Open Access Journals (Sweden)

Bai Ruipu

2016-05-01

Full Text Available Four dimensional $3$-Lie coalgebras with two-dimensional derived algebras, and four-dimensional $3$-Lie bialgebras of type $(L_b, C_c$ are classified. It is proved that there exist three classes of four dimensional $3$-Lie coalgebras with two-dimensional derived algebra which are $(L, C_{c_i}$, $i=1, 2, 3$ (Lemma 3.1, and ten classes of four dimensional $3$-Lie bialgebras of type $(L_b, C_c$ (Theorem 3.2.

Internally connected graphs and the Kashiwara-Vergne Lie algebra

Science.gov (United States)

Felder, Matteo

2018-02-01

It is conjectured that the Kashiwara-Vergne Lie algebra \\widehat{krv}_2 is isomorphic to the direct sum of the Grothendieck-Teichmüller Lie algebra grt_1 and a one-dimensional Lie algebra. In this paper, we use the graph complex of internally connected graphs to define a nested sequence of Lie subalgebras of \\widehat{krv}_2 whose intersection is grt_1 , thus giving a way to interpolate between these two Lie algebras.

Lie-Algebras. Pt. 1

International Nuclear Information System (INIS)

Baeuerle, G.G.A.; Kerf, E.A. de

1990-01-01

The structure of the laws in physics is largely based on symmetries. This book is on Lie algebras, the mathematics of symmetry. It gives a thorough mathematical treatment of finite dimensional Lie algebras and Kac-Moody algebras. Concepts such as Cartan matrix, root system, Serre's construction are carefully introduced. Although the book can be read by an undergraduate with only an elementary knowledge of linear algebra, the book will also be of use to the experienced researcher. Experience has shown that students who followed the lectures are well-prepared to take on research in the realms of string-theory, conformal field-theory and integrable systems. 48 refs.; 66 figs.; 3 tabs

Preschoolers' Understanding of Lies and Innocent and Negligent Mistakes.

Science.gov (United States)

Siegal, Michael; Peterson, Candida C.

1998-01-01

Examined preschoolers' ability to distinguish innocent and negligent mistakes from lies. Found that, when asked to identify a mistake or lie about a food's contact with contaminants and identify a bystander's reaction, children distinguished mistakes from lies; they could also discriminate between lies and both negligent mistakes that generate…

Internally connected graphs and the Kashiwara-Vergne Lie algebra

OpenAIRE

Felder, Matteo

2016-01-01

It is conjectured that the Kashiwara-Vergne Lie algebra $\\widehat{\\mathfrak{krv}}_2$ is isomorphic to the direct sum of the Grothendieck-Teichm\\"uller Lie algebra $\\mathfrak{grt}_1$ and a one-dimensional Lie algebra. In this paper, we use the graph complex of internally connected graphs to define a nested sequence of Lie subalgebras of $\\widehat{\\mathfrak{krv}}_2$ whose intersection is $\\mathfrak{grt}_1$, thus giving a way to interpolate between these two Lie algebras.

Legitimate lies : The relationship between omission, commission, and cheating

NARCIS (Netherlands)

Pittarello, Andrea; Rubaltelli, Enrico; Motro, Daphna

Across four experiments, we show that when people can serve their self-interest, they are more likely to refrain from reporting the truth ( lie of omission) than actively lie ( lie of commission). We developed a novel online "Heads or Tails" task in which participants can lie to win a monetary

A one-dimensional polymeric cobalt(III–potassium complex with 18-crown-6, cyanide and porphyrinate ligands

Directory of Open Access Journals (Sweden)

Yassine Belghith

2014-03-01

Full Text Available The reaction of CoII(TpivPP {TpivPP is the dianion of 5,10,15,20-tetrakis[2-(2,2-dimethylpropanamidophenyl]porphyrin} with an excess of KCN salts and an excess of the 18-crown-6 in chlorobenzene leads to the polymeric title compound catena-poly[[dicyanido-2κ2C-(1,4,7,10,13,16-hexaoxacyclooctadecane-1κ6O{μ3-(2α,2β-5,10,15,20-tetrakis[2-(2,2-dimethylpropanamidophenyl]porphyrinato-1κO5:2κ4N,N′,N′′,N′′′:1′κO15}cobalt(IIIpotassium] dihydrate], {[CoK(CN2(C12H24O6(C64H64N8O4]·2H2O}n. The CoIII ion lies on an inversion center, and the asymmetric unit contains one half of a [CoIII(2α,2β-TpivPP(CN2]− ion complex and one half of a [K(18-C-6]+ counter-ion (18-C-6 is 1,4,7,10,13,16-hexaoxacyclooctadecane, where the KI ion lies on an inversion center. The CoIII ion is hexacoordinated by two C-bonded axial cyanide ligands and the four pyrrole N atoms of the porphyrin ligand. The KI ion is chelated by the six O atoms of the 18-crown-6 molecule and is further coordinated by two O atoms of pivalamido groups of the porphyrin ligands, leading to the formation of polymeric chains running along [011]. In the crystal, the polymeric chains and the lattice water molecules are linked by N—H...O and O—H...N hydrogen bonds, as well as weak C—H...O, O—H...π and C—H...π interactions into a three-dimensional supramolecular architecture.

Ligand Depot: a data warehouse for ligands bound to macromolecules.

Science.gov (United States)

Feng, Zukang; Chen, Li; Maddula, Himabindu; Akcan, Ozgur; Oughtred, Rose; Berman, Helen M; Westbrook, John

2004-09-01

Ligand Depot is an integrated data resource for finding information about small molecules bound to proteins and nucleic acids. The initial release (version 1.0, November, 2003) focuses on providing chemical and structural information for small molecules found as part of the structures deposited in the Protein Data Bank. Ligand Depot accepts keyword-based queries and also provides a graphical interface for performing chemical substructure searches. A wide variety of web resources that contain information on small molecules may also be accessed through Ligand Depot. Ligand Depot is available at http://ligand-depot.rutgers.edu/. Version 1.0 supports multiple operating systems including Windows, Unix, Linux and the Macintosh operating system. The current drawing tool works in Internet Explorer, Netscape and Mozilla on Windows, Unix and Linux.

Ombud’s Corner: a world without lies?

CERN Multimedia

Sudeshna Datta-Cockerill

2016-01-01

Can a world without lies exist? Are there different types of lies, some more acceptable than others, or is that just an excuse that we use to justify ourselves? What consequences do lies have in the working environment?    If we look in the dictionary for the definition of “lie”, we find: “A lie is a false statement made with deliberate intent to deceive”. This simple definition turns out to be very useful when we feel stuck in intricate conflict situations where we suspect lies to have played a role. Examples may include supervisors presenting a situation in different ways to different colleagues; colleagues withholding information that could be useful to others; reports given in a non-accurate way; and rumours that spread around but cannot be verified. Peter was very keen to lead a particular project. He spoke to his supervisor Philippe who told him that he had in fact already proposed him to the board. When he did not get the job, Peter shared h...

Elementary construction of graded lie groups

International Nuclear Information System (INIS)

Scheunert, M.; Rittenberg, V.

1977-06-01

We show how the definitions of the classical Lie groups have to be modified in the case where Grassmann variables are present. In particular, we construct the general linear, the special linear and the orthosymplectic graded Lie groups. Special attention is paid to the question of how to formulate an adequate 'unitarity condition'. (orig.) [de

Cartan calculus on quantum Lie algebras

International Nuclear Information System (INIS)

Schupp, P.; Watts, P.; Zumino, B.

1993-01-01

A generalization of the differential geometry of forms and vector fields to the case of quantum Lie algebras is given. In an abstract formulation that incorporates many existing examples of differential geometry on quantum spaces we combine an exterior derivative, inner derivations, Lie derivatives, forms and functions au into one big algebra, the ''Cartan Calculus.''

Low-dimensional filiform Lie algebras over finite fields

OpenAIRE

Falcón Ganfornina, Óscar Jesús; Núñez Valdés, Juan; Pacheco Martínez, Ana María; Villar Liñán, María Trinidad; Vasek, Vladimir (Coordinador); Shmaliy, Yuriy S. (Coordinador); Trcek, Denis (Coordinador); Kobayashi, Nobuhiko P. (Coordinador); Choras, Ryszard S. (Coordinador); Klos, Zbigniew (Coordinador)

2011-01-01

In this paper we use some objects of Graph Theory to classify low-dimensional filiform Lie algebras over finite fields. The idea lies in the representation of each Lie algebra by a certain type of graphs. Then, some properties on Graph Theory make easier to classify the algebras. As results, which can be applied in several branches of Physics or Engineering, for instance, we find out that there exist, up to isomorphism, six 6-dimensional filiform Lie algebras over Z/pZ, for p = 2, 3, 5. Pl...

Expansion of the Lie algebra and its applications

International Nuclear Information System (INIS)

Guo Fukui; Zhang Yufeng

2006-01-01

We take the Lie algebra A1 as an example to illustrate a detail approach for expanding a finite dimensional Lie algebra into a higher-dimensional one. By making use of the late and its resulting loop algebra, a few linear isospectral problems with multi-component potential functions are established. It follows from them that some new integrable hierarchies of soliton equations are worked out. In addition, various Lie algebras may be constructed for which the integrable couplings of soliton equations are obtained by employing the expanding technique of the the Lie algebras

White Lies in Hand: Are Other-Oriented Lies Modified by Hand Gestures? Possibly Not

Directory of Open Access Journals (Sweden)

Katarzyna Cantarero

2017-06-01

Full Text Available Previous studies have shown that the hand-over-heart gesture is related to being more honest as opposed to using self-centered dishonesty. We assumed that the hand-over-heart gesture would also relate to other-oriented dishonesty, though the latter differs highly from self-centered lying. In Study 1 (N = 79, we showed that performing a hand-over-heart gesture diminished the tendency to use other-oriented white lies and that the fingers crossed behind one’s back gesture was not related to higher dishonesty. We then pre-registered and conducted Study 2 (N = 88, which was designed following higher methodological standards than Study 1. Contrary, to the findings of Study 1, we found that using the hand-over-heart gesture did not result in refraining from using other-oriented white lies. We discuss the findings of this failed replication indicating the importance of strict methodological guidelines in conducting research and also reflect on relatively small effect sizes related to some findings in embodied cognition.

On an infinite-dimensional Lie algebra of Virasoro-type

International Nuclear Information System (INIS)

Pei Yufeng; Bai Chengming

2012-01-01

In this paper, we study an infinite-dimensional Lie algebra of Virasoro-type which is realized as an affinization of a two-dimensional Novikov algebra. It is a special deformation of the Lie algebra of differential operators on a circle of order at most 1. There is an explicit construction of a vertex algebra associated with the Lie algebra. We determine all derivations of this Lie algebra in terms of some derivations and centroids of the corresponding Novikov algebra. The universal central extension of this Lie algebra is also determined. (paper)

Ternary q-Virasoro-Witt Hom-Nambu-Lie algebras

International Nuclear Information System (INIS)

Ammar, F; Makhlouf, A; Silvestrov, S

2010-01-01

In this paper we construct ternary q-Virasoro-Witt algebras which q-deform the ternary Virasoro-Witt algebras constructed by Curtright, Fairlie and Zachos using su(1, 1) enveloping algebra techniques. The ternary Virasoro-Witt algebras constructed by Curtright, Fairlie and Zachos depend on a parameter and are not Nambu-Lie algebras for all but finitely many values of this parameter. For the parameter values for which the ternary Virasoro-Witt algebras are Nambu-Lie, the corresponding ternary q-Virasoro-Witt algebras constructed in this paper are also Hom-Nambu-Lie because they are obtained from the ternary Nambu-Lie algebras using the composition method. For other parameter values this composition method does not yield a Hom-Nambu-Lie algebra structure for q-Virasoro-Witt algebras. We show however, using a different construction, that the ternary Virasoro-Witt algebras of Curtright, Fairlie and Zachos, as well as the general ternary q-Virasoro-Witt algebras we construct, carry a structure of the ternary Hom-Nambu-Lie algebra for all values of the involved parameters.

Impact of protein and ligand impurities on ITC-derived protein-ligand thermodynamics.

Science.gov (United States)

Grüner, Stefan; Neeb, Manuel; Barandun, Luzi Jakob; Sielaff, Frank; Hohn, Christoph; Kojima, Shun; Steinmetzer, Torsten; Diederich, François; Klebe, Gerhard

2014-09-01

The thermodynamic characterization of protein-ligand interactions by isothermal titration calorimetry (ITC) is a powerful tool in drug design, giving valuable insight into the interaction driving forces. ITC is thought to require protein and ligand solutions of high quality, meaning both the absence of contaminants as well as accurately determined concentrations. Ligands synthesized to deviating purity and protein of different pureness were titrated by ITC. Data curation was attempted also considering information from analytical techniques to correct stoichiometry. We used trypsin and tRNA-guanine transglycosylase (TGT), together with high affinity ligands to investigate the effect of errors in protein concentration as well as the impact of ligand impurities on the apparent thermodynamics. We found that errors in protein concentration did not change the thermodynamic properties obtained significantly. However, most ligand impurities led to pronounced changes in binding enthalpy. If protein binding of the respective impurity is not expected, the actual ligand concentration was corrected for and the thus revised data compared to thermodynamic properties obtained with the respective pure ligand. Even in these cases, we observed differences in binding enthalpy of about 4kJ⋅mol(-1), which is considered significant. Our results indicate that ligand purity is the critical parameter to monitor if accurate thermodynamic data of a protein-ligand complex are to be recorded. Furthermore, artificially changing fitting parameters to obtain a sound interaction stoichiometry in the presence of uncharacterized ligand impurities may lead to thermodynamic parameters significantly deviating from the accurate thermodynamic signature. Copyright © 2014 Elsevier B.V. All rights reserved.

Quartic trace identity for exceptional Lie algebras

International Nuclear Information System (INIS)

Okubo, S.

1979-01-01

Let X be a representation matrix of generic element x of a simple Lie algebra in generic irreducible representation ]lambda] of the Lie algebra. Then, for all exceptional Lie algebras as well as A 1 and A 2 , we can prove the validity of a quartic trace identity Tr(X 4 ) =K (lambda)[Tr(X 2 )] 2 , where the constant K (lambda) depends only upon the irreducible representation ]lambda], and its explicit form is calculated. Some applications of second and fourth order indices have also been discussed

7-{[2-(4-Hydroxyphenylmethylidene]amino}-1,3-thiazol-4-yl-2-(methoxyiminoacetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-ylsulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid

Directory of Open Access Journals (Sweden)

Ghulam Fareed

2012-05-01

Full Text Available Novel 7-{[2-(4-hydroxyphenylmethylidene]amino}-1,3-thiazol-4-yl-2-(methoxyiminoacetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-ylsulfanyl]methyl}-8-oxo-5-thia-1azabicyclo [4.2.0]oct-2-ene-2-carboxylic acid was prepared by condensation of ceftriaxone disodium (1 with 4-hydroxybenzaldehyde (2 in ethanol under reflux conditions for 3–4 h. The structure of synthesized compound was elucidated using LCMS, ¹H-NMR, and CHN techniques.

Reversibly Switchable, pH-Dependent Peptide Ligand Binding via 3,5-Diiodotyrosine Substitutions.

Science.gov (United States)

Ngambenjawong, Chayanon; Sylvestre, Meilyn; Gustafson, Heather H; Pineda, Julio Marco B; Pun, Suzie H

2018-04-20

Cell type-specific targeting ligands utilized in drug delivery applications typically recognize receptors that are overexpressed on the cells of interest. Nonetheless, these receptors may also be expressed, to varying extents, on off-target cells, contributing to unintended side effects. For the selectivity profile of targeting ligands in cancer therapy to be improved, stimuli-responsive masking of these ligands with acid-, redox-, or enzyme-cleavable molecules has been reported, whereby the targeting ligands are exposed in specific environments, e.g., acidic tumor hypoxia. One possible drawback of these systems lies in their one-time, permanent trigger, which enables the "demasked" ligands to bind off-target cells if released back into the systemic circulation. A promising strategy to address the aforementioned problem is to design ligands that show selective binding based on ionization state, which may be microenvironment-dependent. In this study, we report a systematic strategy to engineer low pH-selective targeting peptides using an M2 macrophage-targeting peptide (M2pep) as an example. 3,5-Diiodotyrosine mutagenesis into native tyrosine residues of M2pep confers pH-dependent binding behavior specific to acidic environment (pH 6) when the amino acid is protonated into the native tyrosine-like state. At physiological pH of 7.4, the hydroxyl group of 3,5-diiodotyrosine on the peptide is deprotonated leading to interruption of the peptide native binding property. Our engineered pH-responsive M2pep (Ac-Y-Î-Î) binds target M2 macrophages more selectively at pH 6 than at pH 7.4. In addition, 3,5-diiodotyrosine substitutions also improve serum stability of the peptide. Finally, we demonstrate pH-dependent reversibility in target binding via a postbinding peptide elution study. The strategy presented here should be applicable for engineering pH-dependent functionality of other targeting peptides with potential applications in physiology-dependent in vivo targeting

Lie n-derivations on 7 -subspace lattice algebras

Indian Academy of Sciences (India)

all x ∈ K and all A ∈ Alg L. Based on this result, a complete characterization of linear n-Lie derivations on Alg L is obtained. Keywords. J -subspace lattice algebras; Lie derivations; Lie n-derivations; derivations. 2010 Mathematics Subject Classification. 47B47, 47L35. 1. Introduction. Let A be an algebra. Recall that a linear ...

Poisson-Lie T-plurality

International Nuclear Information System (INIS)

Unge, Rikard von

2002-01-01

We extend the path-integral formalism for Poisson-Lie T-duality to include the case of Drinfeld doubles which can be decomposed into bi-algebras in more than one way. We give the correct shift of the dilaton, correcting a mistake in the literature. We then use the fact that the six dimensional Drinfeld doubles have been classified to write down all possible conformal Poisson-Lie T-duals of three dimensional space times and we explicitly work out two duals to the constant dilaton and zero anti-symmetric tensor Bianchi type V space time and show that they satisfy the string equations of motion. This space-time was previously thought to have no duals because of the tracefulness of the structure constants. (author)

Ligands in PSI structures

International Nuclear Information System (INIS)

Kumar, Abhinav; Chiu, Hsiu-Ju; Axelrod, Herbert L.; Morse, Andrew; Elsliger, Marc-André; Wilson, Ian A.; Deacon, Ashley

2010-01-01

A survey of the types and frequency of ligands that are bound to PSI structures is analyzed as well as their utility in functional annotation of previously uncharacterized proteins. Approximately 65% of PSI structures report some type of ligand(s) that is bound in the crystal structure. Here, a description is given of how such ligands are handled and analyzed at the JCSG and a survey of the types, variety and frequency of ligands that are observed in the PSI structures is also compiled and analyzed, including illustrations of how these bound ligands have provided functional clues for annotation of proteins with little or no previous experimental characterization. Furthermore, a web server was developed as a tool to mine and analyze the PSI structures for bound ligands and other identifying features

A survey on stability and rigidity results for Lie algebras

NARCIS (Netherlands)

Crainic, Marius; Schätz, Florian; Struchiner, Ivan

2014-01-01

We give simple and unified proofs of the known stability and rigidity results for Lie algebras, Lie subalgebras and Lie algebra homomorphisms. Moreover, we investigate when a Lie algebra homomorphism is stable under all automorphisms of the codomain (including outer automorphisms).

Representations of Lie algebras and partial differential equations

CERN Document Server

Xu, Xiaoping

2017-01-01

This book provides explicit representations of finite-dimensional simple Lie algebras, related partial differential equations, linear orthogonal algebraic codes, combinatorics and algebraic varieties, summarizing the author’s works and his joint works with his former students.  Further, it presents various oscillator generalizations of the classical representation theorem on harmonic polynomials, and highlights new functors from the representation category of a simple Lie algebra to that of another simple Lie algebra. Partial differential equations play a key role in solving certain representation problems. The weight matrices of the minimal and adjoint representations over the simple Lie algebras of types E and F are proved to generate ternary orthogonal linear codes with large minimal distances. New multi-variable hypergeometric functions related to the root systems of simple Lie algebras are introduced in connection with quantum many-body systems in one dimension. In addition, the book identifies certai...

A new class of infinite-dimensional Lie algebras: an analytical continuation of the arbitrary finite-dimensional semisimple Lie algebra

International Nuclear Information System (INIS)

Fradkin, E.S.; Linetsky, V.Ya.

1990-06-01

With any semisimple Lie algebra g we associate an infinite-dimensional Lie algebra AC(g) which is an analytic continuation of g from its root system to its root lattice. The manifest expressions for the structure constants of analytic continuations of the symplectic Lie algebras sp2 n are obtained by Poisson-bracket realizations method and AC(g) for g=sl n and so n are discussed. The representations, central extension, supersymmetric and higher spin generalizations are considered. The Virasoro theory is a particular case when g=sp 2 . (author). 9 refs

Some quantum Lie algebras of type Dn positive

International Nuclear Information System (INIS)

Bautista, Cesar; Juarez-Ramirez, Maria Araceli

2003-01-01

A quantum Lie algebra is constructed within the positive part of the Drinfeld-Jimbo quantum group of type D n . Our quantum Lie algebra structure includes a generalized antisymmetry property and a generalized Jacobi identity closely related to the braid equation. A generalized universal enveloping algebra of our quantum Lie algebra of type D n positive is proved to be the Drinfeld-Jimbo quantum group of the same type. The existence of such a generalized Lie algebra is reduced to an integer programming problem. Moreover, when the integer programming problem is feasible we show, by means of the generalized Jacobi identity, that the Poincare-Birkhoff-Witt theorem (basis) is still true

Lie transforms and their use in Hamiltonian perturbation theory

International Nuclear Information System (INIS)

Cary, J.R.

1978-06-01

A review is presented of the theory of Lie transforms as applied to Hamiltonian systems. We begin by presenting some general background on the Hamiltonian formalism and by introducing the operator notation for canonical transformations. We then derive the general theory of Lie transforms. We derive the formula for the new Hamiltonian when one uses a Lie transform to effect a canonical transformation, and we use Lie transforms to prove a very general version of Noether's theorem, or the symmetry-equals-invariant theorem. Next we use the general Lie transform theory to derive Deprit's perturbation theory. We illustrate this perturbation theory by application to two well-known problems in classical mechanics. Finally we present a chapter on conventions. There are many ways to develop Lie transforms. The last chapter explains the reasons for the choices made here

Ligand photo-isomerization triggers conformational changes in iGluR2 ligand binding domain.

Directory of Open Access Journals (Sweden)

Tino Wolter

Full Text Available Neurological glutamate receptors bind a variety of artificial ligands, both agonistic and antagonistic, in addition to glutamate. Studying their small molecule binding properties increases our understanding of the central nervous system and a variety of associated pathologies. The large, oligomeric multidomain membrane protein contains a large and flexible ligand binding domains which undergoes large conformational changes upon binding different ligands. A recent application of glutamate receptors is their activation or inhibition via photo-switchable ligands, making them key systems in the emerging field of optochemical genetics. In this work, we present a theoretical study on the binding mode and complex stability of a novel photo-switchable ligand, ATA-3, which reversibly binds to glutamate receptors ligand binding domains (LBDs. We propose two possible binding modes for this ligand based on flexible ligand docking calculations and show one of them to be analogues to the binding mode of a similar ligand, 2-BnTetAMPA. In long MD simulations, it was observed that transitions between both binding poses involve breaking and reforming the T686-E402 protein hydrogen bond. Simulating the ligand photo-isomerization process shows that the two possible configurations of the ligand azo-group have markedly different complex stabilities and equilibrium binding modes. A strong but slow protein response is observed after ligand configuration changes. This provides a microscopic foundation for the observed difference in ligand activity upon light-switching.

Everybody else is doing it: exploring social transmission of lying behavior.

Directory of Open Access Journals (Sweden)

Heather Mann

Full Text Available Lying is a common occurrence in social interactions, but what predicts whether an individual will tell a lie? While previous studies have focused on personality factors, here we asked whether lying tendencies might be transmitted through social networks. Using an international sample of 1,687 socially connected pairs, we investigated whether lying tendencies were related in socially connected individuals, and tested two moderators of observed relationships. Participants recruited through a massive open online course reported how likely they would be to engage in specific lies; a friend or relative responded to the same scenarios independently. We classified lies according to their beneficiary (antisocial vs. prosocial lies, and their directness (lies of commission vs. omission, resulting in four unique lying categories. Regression analyses showed that antisocial commission, antisocial omission, and prosocial commission lying tendencies were all uniquely related in connected pairs, even when the analyses were limited to pairs that were not biologically related. For antisocial lies of commission, these relationships were strongest, and were moderated by amount of time spent together. Randomly paired individuals from the same countries were also related in their antisocial commission lying tendencies, signifying country-level norms. Our results indicate that a person's lying tendencies can be predicted by the lying tendencies of his or her friends and family members.

Everybody Else Is Doing It: Exploring Social Transmission of Lying Behavior

Science.gov (United States)

Mann, Heather; Garcia-Rada, Ximena; Houser, Daniel; Ariely, Dan

2014-01-01

Lying is a common occurrence in social interactions, but what predicts whether an individual will tell a lie? While previous studies have focused on personality factors, here we asked whether lying tendencies might be transmitted through social networks. Using an international sample of 1,687 socially connected pairs, we investigated whether lying tendencies were related in socially connected individuals, and tested two moderators of observed relationships. Participants recruited through a massive open online course reported how likely they would be to engage in specific lies; a friend or relative responded to the same scenarios independently. We classified lies according to their beneficiary (antisocial vs. prosocial lies), and their directness (lies of commission vs. omission), resulting in four unique lying categories. Regression analyses showed that antisocial commission, antisocial omission, and prosocial commission lying tendencies were all uniquely related in connected pairs, even when the analyses were limited to pairs that were not biologically related. For antisocial lies of commission, these relationships were strongest, and were moderated by amount of time spent together. Randomly paired individuals from the same countries were also related in their antisocial commission lying tendencies, signifying country-level norms. Our results indicate that a person's lying tendencies can be predicted by the lying tendencies of his or her friends and family members. PMID:25333483

Earthquakes - a danger to deep-lying repositories?

International Nuclear Information System (INIS)

2012-03-01

This booklet issued by the Swiss National Cooperative for the Disposal of Radioactive Waste NAGRA takes a look at geological factors concerning earthquakes and the safety of deep-lying repositories for nuclear waste. The geological processes involved in the occurrence of earthquakes are briefly looked at and the definitions for magnitude and intensity of earthquakes are discussed. Examples of damage caused by earthquakes are given. The earthquake situation in Switzerland is looked at and the effects of earthquakes on sub-surface structures and deep-lying repositories are discussed. Finally, the ideas proposed for deep-lying geological repositories for nuclear wastes are discussed

Introduction to the theory of Lie groups

CERN Document Server

Godement, Roger

2017-01-01

This textbook covers the general theory of Lie groups. By first considering the case of linear groups (following von Neumann's method) before proceeding to the general case, the reader is naturally introduced to Lie theory. Written by a master of the subject and influential member of the Bourbaki group, the French edition of this textbook has been used by several generations of students. This translation preserves the distinctive style and lively exposition of the original. Requiring only basics of topology and algebra, this book offers an engaging introduction to Lie groups for graduate students and a valuable resource for researchers.

Representations of some quantum tori Lie subalgebras

International Nuclear Information System (INIS)

Jiang, Jingjing; Wang, Song

2013-01-01

In this paper, we define the q-analog Virasoro-like Lie subalgebras in x ∞ =a ∞ (b ∞ , c ∞ , d ∞ ). The embedding formulas into x ∞ are introduced. Irreducible highest weight representations of A(tilde sign) q , B(tilde sign) q , and C(tilde sign) q -series of the q-analog Virasoro-like Lie algebras in terms of vertex operators are constructed. We also construct the polynomial representations of the A(tilde sign) q , B(tilde sign) q , C(tilde sign) q , and D(tilde sign) q -series of the q-analog Virasoro-like Lie algebras.

Recoupling Lie algebra and universal ω-algebra

International Nuclear Information System (INIS)

Joyce, William P.

2004-01-01

We formulate the algebraic version of recoupling theory suitable for commutation quantization over any gradation. This gives a generalization of graded Lie algebra. Underlying this is the new notion of an ω-algebra defined in this paper. ω-algebra is a generalization of algebra that goes beyond nonassociativity. We construct the universal enveloping ω-algebra of recoupling Lie algebras and prove a generalized Poincare-Birkhoff-Witt theorem. As an example we consider the algebras over an arbitrary recoupling of Z n graded Heisenberg Lie algebra. Finally we uncover the usual coalgebra structure of a universal envelope and substantiate its Hopf structure

Anti-Kählerian Geometry on Lie Groups

Science.gov (United States)

Fernández-Culma, Edison Alberto; Godoy, Yamile

2018-03-01

Let G be a Lie group of even dimension and let ( g, J) be a left invariant anti-Kähler structure on G. In this article we study anti-Kähler structures considering the distinguished cases where the complex structure J is abelian or bi-invariant. We find that if G admits a left invariant anti-Kähler structure ( g, J) where J is abelian then the Lie algebra of G is unimodular and ( G, g) is a flat pseudo-Riemannian manifold. For the second case, we see that for any left invariant metric g for which J is an anti-isometry we obtain that the triple ( G, g, J) is an anti-Kähler manifold. Besides, given a left invariant anti-Hermitian structure on G we associate a covariant 3-tensor 𝜃 on its Lie algebra and prove that such structure is anti-Kähler if and only if 𝜃 is a skew-symmetric and pure tensor. From this tensor we classify the real 4-dimensional Lie algebras for which the corresponding Lie group has a left invariant anti-Kähler structure and study the moduli spaces of such structures (up to group isomorphisms that preserve the anti-Kähler structures).

Theory of Lie groups

CERN Document Server

Chevalley, Claude

2018-01-01

The standard text on the subject for many years, this introductory treatment covers classical linear groups, topological groups, manifolds, analytic groups, differential calculus of Cartan, and compact Lie groups and their representations. 1946 edition.

Quantum algebras as quantizations of dual Poisson–Lie groups

International Nuclear Information System (INIS)

Ballesteros, Ángel; Musso, Fabio

2013-01-01

A systematic computational approach for the explicit construction of any quantum Hopf algebra (U z (g), Δ z ) starting from the Lie bialgebra (g, δ) that gives the first-order deformation of the coproduct map Δ z is presented. The procedure is based on the well-known ‘quantum duality principle’, namely the fact that any quantum algebra can be viewed as the quantization of the unique Poisson–Lie structure (G*, Λ g ) on the dual group G*, which is obtained by exponentiating the Lie algebra g* defined by the dual map δ*. From this perspective, the coproduct for U z (g) is just the pull-back of the group law for G*, and the Poisson analogues of the quantum commutation rules for U z (g) are given by the unique Poisson–Lie structure Λ g on G* whose linearization is the Poisson analogue of the initial Lie algebra g. This approach is shown to be a very useful technical tool in order to solve the Lie bialgebra quantization problem explicitly since, once a Lie bialgebra (g, δ) is given, the full dual Poisson–Lie group (G*, Λ) can be obtained either by applying standard Poisson–Lie group techniques or by implementing the algorithm presented here with the aid of symbolic manipulation programs. As a consequence, the quantization of (G*, Λ) will give rise to the full U z (g) quantum algebra, provided that ordering problems are appropriately fixed through the choice of certain local coordinates on G* whose coproduct fulfils a precise ‘quantum symmetry’ property. The applicability of this approach is explicitly demonstrated by reviewing the construction of several instances of quantum deformations of physically relevant Lie algebras such as sl(2,R), the (2+1) anti-de Sitter algebra so(2, 2) and the Poincaré algebra in (3+1) dimensions. (paper)

Being honest about dishonesty: correlating self-reports and actual lying

NARCIS (Netherlands)

Halevy, R.; Shalvi, S.; Verschuere, B.

2014-01-01

Does everybody lie? A dominant view is that lying is part of everyday social interaction. Recent research, however, has claimed, that robust individual differences exist, with most people reporting that they do not lie, and only a small minority reporting very frequent lying. In this study, we found

S7 without any construction of Lie group

International Nuclear Information System (INIS)

Zhou Jian; Xu Senlin.

1988-12-01

It was proved that the sphere S n is a parallelizable manifold if and only if n = 1,3 or 7, and that S n is an H-space if and only if n = 0,1,3 or 7. Because a Lie group must necessarily be a parallelizable manifold and also an H-space, naturally one asks that S n is a Lie group for n = 0, 1,3 or 7? In this paper we prove that S 7 is not a Lie group, and it is not even a topological group. Therefore, S n is a Lie group (or a topological group) if and only if n = 0,1,3. (author). 11 refs

Reflection Positive Stochastic Processes Indexed by Lie Groups

Science.gov (United States)

Jorgensen, Palle E. T.; Neeb, Karl-Hermann; Ólafsson, Gestur

2016-06-01

Reflection positivity originates from one of the Osterwalder-Schrader axioms for constructive quantum field theory. It serves as a bridge between euclidean and relativistic quantum field theory. In mathematics, more specifically, in representation theory, it is related to the Cartan duality of symmetric Lie groups (Lie groups with an involution) and results in a transformation of a unitary representation of a symmetric Lie group to a unitary representation of its Cartan dual. In this article we continue our investigation of representation theoretic aspects of reflection positivity by discussing reflection positive Markov processes indexed by Lie groups, measures on path spaces, and invariant gaussian measures in spaces of distribution vectors. This provides new constructions of reflection positive unitary representations.

Insights into an original pocket-ligand pair classification: a promising tool for ligand profile prediction.

Directory of Open Access Journals (Sweden)

Stéphanie Pérot

Full Text Available Pockets are today at the cornerstones of modern drug discovery projects and at the crossroad of several research fields, from structural biology to mathematical modeling. Being able to predict if a small molecule could bind to one or more protein targets or if a protein could bind to some given ligands is very useful for drug discovery endeavors, anticipation of binding to off- and anti-targets. To date, several studies explore such questions from chemogenomic approach to reverse docking methods. Most of these studies have been performed either from the viewpoint of ligands or targets. However it seems valuable to use information from both ligands and target binding pockets. Hence, we present a multivariate approach relating ligand properties with protein pocket properties from the analysis of known ligand-protein interactions. We explored and optimized the pocket-ligand pair space by combining pocket and ligand descriptors using Principal Component Analysis and developed a classification engine on this paired space, revealing five main clusters of pocket-ligand pairs sharing specific and similar structural or physico-chemical properties. These pocket-ligand pair clusters highlight correspondences between pocket and ligand topological and physico-chemical properties and capture relevant information with respect to protein-ligand interactions. Based on these pocket-ligand correspondences, a protocol of prediction of clusters sharing similarity in terms of recognition characteristics is developed for a given pocket-ligand complex and gives high performances. It is then extended to cluster prediction for a given pocket in order to acquire knowledge about its expected ligand profile or to cluster prediction for a given ligand in order to acquire knowledge about its expected pocket profile. This prediction approach shows promising results and could contribute to predict some ligand properties critical for binding to a given pocket, and conversely

Insights into an original pocket-ligand pair classification: a promising tool for ligand profile prediction.

Science.gov (United States)

Pérot, Stéphanie; Regad, Leslie; Reynès, Christelle; Spérandio, Olivier; Miteva, Maria A; Villoutreix, Bruno O; Camproux, Anne-Claude

2013-01-01

Pockets are today at the cornerstones of modern drug discovery projects and at the crossroad of several research fields, from structural biology to mathematical modeling. Being able to predict if a small molecule could bind to one or more protein targets or if a protein could bind to some given ligands is very useful for drug discovery endeavors, anticipation of binding to off- and anti-targets. To date, several studies explore such questions from chemogenomic approach to reverse docking methods. Most of these studies have been performed either from the viewpoint of ligands or targets. However it seems valuable to use information from both ligands and target binding pockets. Hence, we present a multivariate approach relating ligand properties with protein pocket properties from the analysis of known ligand-protein interactions. We explored and optimized the pocket-ligand pair space by combining pocket and ligand descriptors using Principal Component Analysis and developed a classification engine on this paired space, revealing five main clusters of pocket-ligand pairs sharing specific and similar structural or physico-chemical properties. These pocket-ligand pair clusters highlight correspondences between pocket and ligand topological and physico-chemical properties and capture relevant information with respect to protein-ligand interactions. Based on these pocket-ligand correspondences, a protocol of prediction of clusters sharing similarity in terms of recognition characteristics is developed for a given pocket-ligand complex and gives high performances. It is then extended to cluster prediction for a given pocket in order to acquire knowledge about its expected ligand profile or to cluster prediction for a given ligand in order to acquire knowledge about its expected pocket profile. This prediction approach shows promising results and could contribute to predict some ligand properties critical for binding to a given pocket, and conversely, some key pocket

Role of ligand-ligand vs. core-core interactions in gold nanoclusters.

Science.gov (United States)

Milowska, Karolina Z; Stolarczyk, Jacek K

2016-05-14

The controlled assembly of ligand-coated gold nanoclusters (NCs) into larger structures paves the way for new applications ranging from electronics to nanomedicine. Here, we demonstrate through rigorous density functional theory (DFT) calculations employing novel functionals accounting for van der Waals forces that the ligand-ligand interactions determine whether stable assemblies can be formed. The study of NCs with different core sizes, symmetry forms, ligand lengths, mutual crystal orientations, and in the presence of a solvent suggests that core-to-core van der Waals interactions play a lesser role in the assembly. The dominant interactions originate from combination of steric effects, augmented by ligand bundling on NC facets, and related to them changes in electronic properties induced by neighbouring NCs. We also show that, in contrast to standard colloidal theory approach, DFT correctly reproduces the surprising experimental trends in the strength of the inter-particle interaction observed when varying the length of the ligands. The results underpin the importance of understanding NC interactions in designing gold NCs for a specific function.

Bases in Lie and quantum algebras

International Nuclear Information System (INIS)

Ballesteros, A; Celeghini, E; Olmo, M A del

2008-01-01

Applications of algebras in physics are related to the connection of measurable observables to relevant elements of the algebras, usually the generators. However, in the determination of the generators in Lie algebras there is place for some arbitrary conventions. The situation is much more involved in the context of quantum algebras, where inside the quantum universal enveloping algebra, we have not enough primitive elements that allow for a privileged set of generators and all basic sets are equivalent. In this paper we discuss how the Drinfeld double structure underlying every simple Lie bialgebra characterizes uniquely a particular basis without any freedom, completing the Cartan program on simple algebras. By means of a perturbative construction, a distinguished deformed basis (we call it the analytical basis) is obtained for every quantum group as the analytical prolongation of the above defined Lie basis of the corresponding Lie bialgebra. It turns out that the whole construction is unique, so to each quantum universal enveloping algebra is associated one and only one bialgebra. In this way the problem of the classification of quantum algebras is moved to the classification of bialgebras. In order to make this procedure more clear, we discuss in detail the simple cases of su(2) and su q (2).

Lie symmetries and differential galois groups of linear equations

NARCIS (Netherlands)

Oudshoorn, W.R.; Put, M. van der

2002-01-01

For a linear ordinary differential equation the Lie algebra of its infinitesimal Lie symmetries is compared with its differential Galois group. For this purpose an algebraic formulation of Lie symmetries is developed. It turns out that there is no direct relation between the two above objects. In

The quantum poisson-Lie T-duality and mirror symmetry

International Nuclear Information System (INIS)

Parkhomenko, S.E.

1999-01-01

Poisson-Lie T-duality in quantum N=2 superconformal Wess-Zumino-Novikov-Witten models is considered. The Poisson-Lie T-duality transformation rules of the super-Kac-Moody algebra currents are found from the conjecture that, as in the classical case, the quantum Poisson-Lie T-duality transformation is given by an automorphism which interchanges the isotropic subalgebras of the underlying Manin triple in one of the chirality sectors of the model. It is shown that quantum Poisson-Lie T-duality acts on the N=2 super-Virasoro algebra generators of the quantum models as a mirror symmetry acts: in one of the chirality sectors it is a trivial transformation while in another chirality sector it changes the sign of the U(1) current and interchanges the spin-3/2 currents. A generalization of Poisson-Lie T-duality for the quantum Kazama-Suzuki models is proposed. It is shown that quantum Poisson-Lie T-duality acts in these models as a mirror symmetry also

Lie-Hamilton systems on curved spaces: a geometrical approach

Science.gov (United States)

Herranz, Francisco J.; de Lucas, Javier; Tobolski, Mariusz

2017-12-01

A Lie-Hamilton system is a nonautonomous system of first-order ordinary differential equations describing the integral curves of a t-dependent vector field taking values in a finite-dimensional Lie algebra, a Vessiot-Guldberg Lie algebra, of Hamiltonian vector fields relative to a Poisson structure. Its general solution can be written as an autonomous function, the superposition rule, of a generic finite family of particular solutions and a set of constants. We pioneer the study of Lie-Hamilton systems on Riemannian spaces (sphere, Euclidean and hyperbolic plane), pseudo-Riemannian spaces (anti-de Sitter, de Sitter, and Minkowski spacetimes) as well as on semi-Riemannian spaces (Newtonian spacetimes). Their corresponding constants of motion and superposition rules are obtained explicitly in a geometric way. This work extends the (graded) contraction of Lie algebras to a contraction procedure for Lie algebras of vector fields, Hamiltonian functions, and related symplectic structures, invariants, and superposition rules.

Comparison of Poisson structures and Poisson-Lie dynamical r-matrices

OpenAIRE

Enriquez, B.; Etingof, P.; Marshall, I.

2004-01-01

We construct a Poisson isomorphism between the formal Poisson manifolds g^* and G^*, where g is a finite dimensional quasitriangular Lie bialgebra. Here g^* is equipped with its Lie-Poisson (or Kostant-Kirillov-Souriau) structure, and G^* with its Poisson-Lie structure. We also quantize Poisson-Lie dynamical r-matrices of Balog-Feher-Palla.

Sophus Lie une pensée audacieuse

CERN Document Server

Stubhaug, Arild

2006-01-01

Sophus Lie (1842-1899) compte parmi les plus grandes figures norvgiennes de la science. La notorit que lui valent ses travaux n'a rien envier celle de son illustre compatriote Niels Henrik Abel. Groupes et alg bres de Lie ont acquis droit de cit dans maints domaines. Dans cette biographie dtaille, l'crivain Arild Stubhaug, puisant dans la volumineuse correspondance de Lie, dcrit l'homme et la socit norvgienne dans la seconde moiti du XIXe si cle. Le lecteur peut ainsi suivre son enfance dans un presbyt re nich au fond d'un fjord, dcouvrir les rformes de l'enseignement, voyager en Europe, frque

Lying to patients with dementia: Attitudes versus behaviours in nurses.

Science.gov (United States)

Cantone, Daniela; Attena, Francesco; Cerrone, Sabrina; Fabozzi, Antonio; Rossiello, Riccardo; Spagnoli, Laura; Pelullo, Concetta Paola

2017-01-01

Using lies, in dementia care, reveals a common practice far beyond the diagnosis and prognosis, extending to the entire care process. In this article, we report results about the attitude and the behaviour of nurses towards the use of lies to patients with dementia. An epidemiological cross-sectional study was conducted between September 2016 and February 2017 in 12 elderly residential facilities and in the geriatric, psychiatric and neurological wards of six specialised hospitals of Italy's Campania Region. In all, 106 nurses compiled an attitude questionnaire (A) where the main question was 'Do you think it is ethically acceptable to use lies to patients with dementia?', instead 106 nurses compiled a behaviour questionnaire (B), where the main question was 'Have you ever used lies to patients with dementia?' Ethical considerations: Using lies in dementia care, although topic ethically still controversial, reveals a common practice far beyond the diagnosis and prognosis, extending to the entire care process. Only a small percentage of the interviewed nurses stated that they never used lies/that it is never acceptable to use lies (behaviour 10.4% and attitude 12.3%; p = 0.66). The situation in which nurses were more oriented to use lies was 'to prevent or reduce aggressive behaviors'. Indeed, only the 6.7% in the attitude group and 3.8% in the behaviour group were against using lies. On the contrary, the case in which the nurses were less oriented to use lies was 'to avoid wasting time giving explanations', in this situation were against using lies the 51.0% of the behaviour group and the 44.6% of the attitude group. Our results, according to other studies, support the hypothesis of a low propensity of nurses to ethical reflection about use of lies. In our country, the implementation of guidelines about a correct use of lie in the relationship between health operators and patients would be desirable.

Isometric elbow extensors strength in supine- and prone-lying positions.

Science.gov (United States)

Abdelzaher, Ibrahim E; Ababneh, Anas F; Alzyoud, Jehad M

2013-01-01

The purpose of this study was to compare isometric strength of elbow extensors measured in supine- and prone-lying positions at elbow flexion angles of 45 and 90 degrees. Twenty-two male subjects under single-blind procedures participated in the study. Each subject participated in both supine-lying and prone-lying measuring protocols. Calibrated cable tensiometer was used to measure isometric strength of the right elbow extensors and a biofeedback electromyography was used to assure no substitution movements from shoulder girdle muscles. The mean values of isometric strength of elbow extensors measured from supine-lying position at elbow flexion angles of 45 and 90 degrees were 11.1  ±  4.2 kg and 13.1  ±  4.6 kg, while those measured from prone-lying position were 9.9  ±  3.6 kg and 12  ±  4.2 kg, respectively. There is statistical significant difference between the isometric strength of elbow extensors measured from supine-lying position at elbow flexion angles of 45 and 90 degrees compared to that measured from prone-lying position (p  isometric strength of elbow extensors since supine-lying starting position is better than prone-lying starting position.

Young children will lie to prevent a moral transgression.

Science.gov (United States)

Harvey, Teresa; Davoodi, Telli; Blake, Peter R

2018-01-01

Children believe that it is wrong to tell lies, yet they are willing to lie prosocially to adhere to social norms and to protect a listener's feelings. However, it is not clear whether children will lie instrumentally to intervene on behalf of a third party when a moral transgression is likely to occur. In three studies (N=270), we investigated the conditions under which 5- to 8-year-olds would tell an "interventional lie" in order to misdirect one child who was seeking another child in a park. In Study 1, older children lied more when the seeker intended to steal a toy from another child than when the seeker intended to give cookies to the child. In Study 2, the transgression (stealing) was held constant, but harm to the victim was either emphasized or deemphasized. Children at all ages were more likely to lie to prevent the theft when harm was emphasized. In Study 3, harm to the victim was held constant and the act of taking was described as either theft or a positive action. Children at all ages were more likely to lie when the transgression was emphasized. We conclude that by 5years of age, children are capable of lying to prevent a moral transgression but that this is most likely to occur when both the transgression and the harm to the victim are salient. Published by Elsevier Inc.

Invariants of generalized Lie algebras

International Nuclear Information System (INIS)

Agrawala, V.K.

1981-01-01

Invariants and invariant multilinear forms are defined for generalized Lie algebras with arbitrary grading and commutation factor. Explicit constructions of invariants and vector operators are given by contracting invariant forms with basic elements of the generalized Lie algebra. The use of the matrix of a linear map between graded vector spaces is emphasized. With the help of this matrix, the concept of graded trace of a linear operator is introduced, which is a rich source of multilinear forms of degree zero. To illustrate the use of invariants, a characteristic identity similar to that of Green is derived and a few Racah coefficients are evaluated in terms of invariants

Nonlinear wave evolution in VLASOV plasma: a lie-transform analysis

International Nuclear Information System (INIS)

Cary, J.R.

1979-08-01

Nonlinear wave evolution in Vlasov plasma is analyzed using the Lie transform, a powerful mathematical tool which is applicable to Hamiltonian systems. The first part of this thesis is an exposition of the Lie transform. Dewar's general Lie transform theory is explained and is used to construct Deprit's Lie transform perturbation technique. The basic theory is illustrated by simple examples

Higher order Lie-Baecklund symmetries of evolution equations

International Nuclear Information System (INIS)

Roy Chowdhury, A.; Roy Chowdhury, K.; Paul, S.

1983-10-01

We have considered in detail the analysis of higher order Lie-Baecklund symmetries for some representative nonlinear evolution equations. Until now all such symmetry analyses have been restricted only to the first order of the infinitesimal parameter. But the existence of Baecklund transformation (which can be shown to be an overall sum of higher order Lie-Baecklund symmetries) makes it necessary to search for such higher order Lie-Baecklund symmetries directly without taking recourse to the Baecklund transformation or inverse scattering technique. (author)

Dimension of the c-nilpotent multiplier of Lie algebras

Indian Academy of Sciences (India)

Abstract. The purpose of this paper is to derive some inequalities for dimension of the c-nilpotent multiplier of finite dimensional Lie algebras and their factor Lie algebras. We further obtain an inequality between dimensions of c-nilpotent multiplier of Lie algebra L and tensor product of a central ideal by its abelianized factor ...

LigandRFs: random forest ensemble to identify ligand-binding residues from sequence information alone

KAUST Repository

Chen, Peng

2014-12-03

Background Protein-ligand binding is important for some proteins to perform their functions. Protein-ligand binding sites are the residues of proteins that physically bind to ligands. Despite of the recent advances in computational prediction for protein-ligand binding sites, the state-of-the-art methods search for similar, known structures of the query and predict the binding sites based on the solved structures. However, such structural information is not commonly available. Results In this paper, we propose a sequence-based approach to identify protein-ligand binding residues. We propose a combination technique to reduce the effects of different sliding residue windows in the process of encoding input feature vectors. Moreover, due to the highly imbalanced samples between the ligand-binding sites and non ligand-binding sites, we construct several balanced data sets, for each of which a random forest (RF)-based classifier is trained. The ensemble of these RF classifiers forms a sequence-based protein-ligand binding site predictor. Conclusions Experimental results on CASP9 and CASP8 data sets demonstrate that our method compares favorably with the state-of-the-art protein-ligand binding site prediction methods.

Crystal structure of a mixed-ligand silver(I complex of the non-steroidal anti-inflammatory drug diclofenac and pyrimidine

Directory of Open Access Journals (Sweden)

Sevim Hamamci Alisir

2016-10-01

Full Text Available In the title mixed-ligand silver(I coordination polymeric complex with the non-steroidal anti-inflammatory drug diclofenac (C14H11Cl2NO2 (diclH and pyrimidine (pym, namely poly[{μ2-2-[2-(2,6-dichloroanilinophenyl]acetato-κ2O:O′}(μ2-pyrimidine-κ2N1:N3silver(I], [Ag(C14H10Cl2NO2(C4H4N2]n or [Ag(μ-dicl(μ-pym]n, the very distorted tetrahedral AgN2O2 coordination centres comprise two N-atom donors from bridging pym ligands [Ag—N = 2.381 (3 and 2.412 (3 Å] and two carboxylate O-atom donors from dicl ligands [Ag—O = 2.279 (2 and 2.280 (2 Å], which bridge Ag atoms, giving a centrosymmetric dinuclear units with a short Ag...Ag separation [2.8931 (5 Å]. Within the units are short intraligand C—Cl...π(pym interactions [3.6409 (15 Å]. The units are linked through the bridging N atoms of the pym ligand into a two-dimensional sheet–polymer structure lying parallel to (100 and stabilized by inter-ring π–π interactions between the pym ligands [Cg...Cg = 3.4199 (17 Å]. Additional inter-unit C—H...O and C—H...Cg hydrogen-bonding interactions between the sheets give an overall three-dimensional structure.

Lie symmetries for systems of evolution equations

Science.gov (United States)

Paliathanasis, Andronikos; Tsamparlis, Michael

2018-01-01

The Lie symmetries for a class of systems of evolution equations are studied. The evolution equations are defined in a bimetric space with two Riemannian metrics corresponding to the space of the independent and dependent variables of the differential equations. The exact relation of the Lie symmetries with the collineations of the bimetric space is determined.

Conformal and Lie superalgebras motivated from free fermionic fields

International Nuclear Information System (INIS)

Ma, Shukchuen

2003-01-01

In this paper, we construct six families of conformal superalgebras of infinite type, motivated from free quadratic fermonic fields with derivatives, and we prove their simplicity. The Lie superalgebras generated by these conformal superalgebras are proven to be simple except for a few special cases in the general linear superalgebras and the type-Q lie superalgebras, in which these Lie superalgebras have a one-dimensional centre and the quotient Lie superalgebras modulo the centre are simple. Certain natural central extensions of these families of conformal superalgebras are also given. Moreover, we prove that these conformal superalgebras are generated by their finite-dimensional subspaces of minimal weight in a certain sense. It is shown that a conformal superalgebra is simple if and only if its generated Lie superalgebra does not contain a proper nontrivial ideal with a one-variable structure

Sugawara operators for classical Lie algebras

CERN Document Server

Molev, Alexander

2018-01-01

The celebrated Schur-Weyl duality gives rise to effective ways of constructing invariant polynomials on the classical Lie algebras. The emergence of the theory of quantum groups in the 1980s brought up special matrix techniques which allowed one to extend these constructions beyond polynomial invariants and produce new families of Casimir elements for finite-dimensional Lie algebras. Sugawara operators are analogs of Casimir elements for the affine Kac-Moody algebras. The goal of this book is to describe algebraic structures associated with the affine Lie algebras, including affine vertex algebras, Yangians, and classical \\mathcal{W}-algebras, which have numerous ties with many areas of mathematics and mathematical physics, including modular forms, conformal field theory, and soliton equations. An affine version of the matrix technique is developed and used to explain the elegant constructions of Sugawara operators, which appeared in the last decade. An affine analogue of the Harish-Chandra isomorphism connec...

Crystallization of protein–ligand complexes

International Nuclear Information System (INIS)

Hassell, Anne M.; An, Gang; Bledsoe, Randy K.; Bynum, Jane M.; Carter, H. Luke III; Deng, Su-Jun J.; Gampe, Robert T.; Grisard, Tamara E.; Madauss, Kevin P.; Nolte, Robert T.; Rocque, Warren J.; Wang, Liping; Weaver, Kurt L.; Williams, Shawn P.; Wisely, G. Bruce; Xu, Robert; Shewchuk, Lisa M.

2007-01-01

Methods presented for growing protein–ligand complexes fall into the categories of co-expression of the protein with the ligands of interest, use of the ligands during protein purification, cocrystallization and soaking the ligands into existing crystals. Obtaining diffraction-quality crystals has long been a bottleneck in solving the three-dimensional structures of proteins. Often proteins may be stabilized when they are complexed with a substrate, nucleic acid, cofactor or small molecule. These ligands, on the other hand, have the potential to induce significant conformational changes to the protein and ab initio screening may be required to find a new crystal form. This paper presents an overview of strategies in the following areas for obtaining crystals of protein–ligand complexes: (i) co-expression of the protein with the ligands of interest, (ii) use of the ligands during protein purification, (iii) cocrystallization and (iv) soaks

Uncertainty Principles on Two Step Nilpotent Lie Groups

Indian Academy of Sciences (India)

Abstract. We extend an uncertainty principle due to Cowling and Price to two step nilpotent Lie groups, which generalizes a classical theorem of Hardy. We also prove an analogue of Heisenberg inequality on two step nilpotent Lie groups.

On squares of representations of compact Lie algebras

International Nuclear Information System (INIS)

Zeier, Robert; Zimborás, Zoltán

2015-01-01

We study how tensor products of representations decompose when restricted from a compact Lie algebra to one of its subalgebras. In particular, we are interested in tensor squares which are tensor products of a representation with itself. We show in a classification-free manner that the sum of multiplicities and the sum of squares of multiplicities in the corresponding decomposition of a tensor square into irreducible representations has to strictly grow when restricted from a compact semisimple Lie algebra to a proper subalgebra. For this purpose, relevant details on tensor products of representations are compiled from the literature. Since the sum of squares of multiplicities is equal to the dimension of the commutant of the tensor-square representation, it can be determined by linear-algebra computations in a scenario where an a priori unknown Lie algebra is given by a set of generators which might not be a linear basis. Hence, our results offer a test to decide if a subalgebra of a compact semisimple Lie algebra is a proper one without calculating the relevant Lie closures, which can be naturally applied in the field of controlled quantum systems

On squares of representations of compact Lie algebras

Energy Technology Data Exchange (ETDEWEB)

Zeier, Robert, E-mail: robert.zeier@ch.tum.de [Department Chemie, Technische Universität München, Lichtenbergstrasse 4, 85747 Garching (Germany); Zimborás, Zoltán, E-mail: zimboras@gmail.com [Department of Computer Science, University College London, Gower St., London WC1E 6BT (United Kingdom)

2015-08-15

We study how tensor products of representations decompose when restricted from a compact Lie algebra to one of its subalgebras. In particular, we are interested in tensor squares which are tensor products of a representation with itself. We show in a classification-free manner that the sum of multiplicities and the sum of squares of multiplicities in the corresponding decomposition of a tensor square into irreducible representations has to strictly grow when restricted from a compact semisimple Lie algebra to a proper subalgebra. For this purpose, relevant details on tensor products of representations are compiled from the literature. Since the sum of squares of multiplicities is equal to the dimension of the commutant of the tensor-square representation, it can be determined by linear-algebra computations in a scenario where an a priori unknown Lie algebra is given by a set of generators which might not be a linear basis. Hence, our results offer a test to decide if a subalgebra of a compact semisimple Lie algebra is a proper one without calculating the relevant Lie closures, which can be naturally applied in the field of controlled quantum systems.

Controllability of linear vector fields on Lie groups

International Nuclear Information System (INIS)

Ayala, V.; Tirao, J.

1994-11-01

In this paper, we shall deal with a linear control system Σ defined on a Lie group G with Lie algebra g. The dynamic of Σ is determined by the drift vector field which is an element in the normalizer of g in the Lie algebra of all smooth vector field on G and by the control vectors which are elements in g considered as left-invariant vector fields. We characterize the normalizer of g identifying vector fields on G with C ∞ -functions defined on G into g. For this class of control systems we study algebraic conditions for the controllability problem. Indeed, we prove that if the drift vector field has a singularity then the Lie algebra rank condition is necessary for the controllability property, but in general this condition does not determine this property. On the other hand, we show that the rank (ad-rank) condition is sufficient for the controllability of Σ. In particular, we extend the fundamental Kalman's theorem when G is an Abelian connected Lie group. Our work is related with a paper of L. Markus and we also improve his results. (author). 7 refs

The influence of FMRI lie detection evidence on juror decision-making.

Science.gov (United States)

McCabe, David P; Castel, Alan D; Rhodes, Matthew G

2011-01-01

In the current study, we report on an experiment examining whether functional magnetic resonance imaging (fMRI) lie detection evidence would influence potential jurors' assessment of guilt in a criminal trial. Potential jurors (N = 330) read a vignette summarizing a trial, with some versions of the vignette including lie detection evidence indicating that the defendant was lying about having committed the crime. Lie detector evidence was based on evidence from the polygraph, fMRI (functional brain imaging), or thermal facial imaging. Results showed that fMRI lie detection evidence led to more guilty verdicts than lie detection evidence based on polygraph evidence, thermal facial imaging, or a control condition that did not include lie detection evidence. However, when the validity of the fMRI lie detection evidence was called into question on cross-examination, guilty verdicts were reduced to the level of the control condition. These results provide important information about the influence of lie detection evidence in legal settings. Copyright © 2011 John Wiley & Sons, Ltd.

Casimir elements of epsilon Lie algebras

International Nuclear Information System (INIS)

Scheunert, M.

1982-10-01

The classical framework for investigating the Casimir elements of a Lie algebra is generalized to the case of an epsilon Lie algebra L. We construct the standard L-module isomorphism of the epsilon-symmetric algebra of L onto its enveloping algebra and we introduce the Harish-Chandra homomorphism. In case the generators of L can be written in a canonical two-index form, we construct the associated standard sequence of Casimir elements and derive a formula for their eigenvalues in an arbitrary highest weight module. (orig.)

New examples of continuum graded Lie algebras

International Nuclear Information System (INIS)

Savel'ev, M.V.

1989-01-01

Several new examples of continuum graded Lie algebras which provide an additional elucidation of these algebras are given. Here, in particular, the Kac-Moody algebras, the algebra S 0 Diff T 2 of infinitesimal area-preserving diffeomorphisms of the torus T 2 , the Fairlie, Fletcher and Zachos sine-algebras, etc., are described as special cases of the cross product Lie algebras. 8 refs

Polygraph lie detection on real events in a laboratory setting.

Science.gov (United States)

Bradley, M T; Cullen, M C

1993-06-01

This laboratory study dealt with real-life intense emotional events. Subjects generated embarrassing stories from their experience, then submitted to polygraph testing and, by lying, denied their stories and, by telling the truth, denied a randomly assigned story. Money was given as an incentive to be judged innocent on each story. An interrogator, blind to the stories, used Control Question Tests and found subjects more deceptive when lying than when truthful. Stories interacted with order such that lying on the second story was more easily detected than lying on the first. Embarrassing stories provide an alternative to the use of mock crimes to study lie detection in the laboratory.

Development of a Watershed-Scale Long-Term Hydrologic Impact Assessment Model with the Asymptotic Curve Number Regression Equation

Directory of Open Access Journals (Sweden)

Jichul Ryu

2016-04-01

Full Text Available In this study, 52 asymptotic Curve Number (CN regression equations were developed for combinations of representative land covers and hydrologic soil groups. In addition, to overcome the limitations of the original Long-term Hydrologic Impact Assessment (L-THIA model when it is applied to larger watersheds, a watershed-scale L-THIA Asymptotic CN (ACN regression equation model (watershed-scale L-THIA ACN model was developed by integrating the asymptotic CN regressions and various modules for direct runoff/baseflow/channel routing. The watershed-scale L-THIA ACN model was applied to four watersheds in South Korea to evaluate the accuracy of its streamflow prediction. The coefficient of determination (R2 and Nash–Sutcliffe Efficiency (NSE values for observed versus simulated streamflows over intervals of eight days were greater than 0.6 for all four of the watersheds. The watershed-scale L-THIA ACN model, including the asymptotic CN regression equation method, can simulate long-term streamflow sufficiently well with the ten parameters that have been added for the characterization of streamflow.

Strong Ligand-Protein Interactions Derived from Diffuse Ligand Interactions with Loose Binding Sites.

Science.gov (United States)

Marsh, Lorraine

2015-01-01

Many systems in biology rely on binding of ligands to target proteins in a single high-affinity conformation with a favorable ΔG. Alternatively, interactions of ligands with protein regions that allow diffuse binding, distributed over multiple sites and conformations, can exhibit favorable ΔG because of their higher entropy. Diffuse binding may be biologically important for multidrug transporters and carrier proteins. A fine-grained computational method for numerical integration of total binding ΔG arising from diffuse regional interaction of a ligand in multiple conformations using a Markov Chain Monte Carlo (MCMC) approach is presented. This method yields a metric that quantifies the influence on overall ligand affinity of ligand binding to multiple, distinct sites within a protein binding region. This metric is essentially a measure of dispersion in equilibrium ligand binding and depends on both the number of potential sites of interaction and the distribution of their individual predicted affinities. Analysis of test cases indicates that, for some ligand/protein pairs involving transporters and carrier proteins, diffuse binding contributes greatly to total affinity, whereas in other cases the influence is modest. This approach may be useful for studying situations where "nonspecific" interactions contribute to biological function.

LigandRFs: random forest ensemble to identify ligand-binding residues from sequence information alone

KAUST Repository

Chen, Peng; Huang, Jianhua Z; Gao, Xin

2014-01-01

Protein-ligand binding is important for some proteins to perform their functions. Protein-ligand binding sites are the residues of proteins that physically bind to ligands. Despite of the recent advances in computational prediction

Analytic transfer maps for Lie algebraic design codes

International Nuclear Information System (INIS)

van Zeijts, J.; Neri, F.; Dragt, A.J.

1990-01-01

Lie algebraic methods provide a powerful tool for modeling particle transport through Hamiltonian systems. Briefly summarized, Lie algebraic design codes work as follows: first the time t flow generated by a Hamiltonian system is represented by a Lie algebraic map acting on the initial conditions. Maps are generated for each element in the lattice or beamline under study. Next all these maps are concatenated into a one-turn or one-pass map that represents the complete dynamics of the system. Finally, the resulting map is analyzed and design decisions are made based on the linear and nonlinear entries in the map. The authors give a short description of how to find Lie algebraic transfer maps in analytic form, for inclusion in accelerator design codes. As an example they find the transfer map, through third order, for the combined-function quadrupole magnet, and use such magnets to correct detrimental third-order aberrations in a spot forming system

Lie Algebroids in Classical Mechanics and Optimal Control

Directory of Open Access Journals (Sweden)

Eduardo Martínez

2007-03-01

Full Text Available We review some recent results on the theory of Lagrangian systems on Lie algebroids. In particular we consider the symplectic and variational formalism and we study reduction. Finally we also consider optimal control systems on Lie algebroids and we show how to reduce Pontryagin maximum principle.

Transitive Lie algebras of vector fields: an overview

NARCIS (Netherlands)

Draisma, J.

2011-01-01

This overview paper is intended as a quick introduction to Lie algebras of vector fields. Originally introduced in the late 19th century by Sophus Lie to capture symmetries of ordinary differential equations, these algebras, or infinitesimal groups, are a recurring theme in 20th-century research on

Accurately Detecting Students' Lies regarding Relational Aggression by Correctional Instructions

Science.gov (United States)

Dickhauser, Oliver; Reinhard, Marc-Andre; Marksteiner, Tamara

2012-01-01

This study investigates the effect of correctional instructions when detecting lies about relational aggression. Based on models from the field of social psychology, we predict that correctional instruction will lead to a less pronounced lie bias and to more accurate lie detection. Seventy-five teachers received videotapes of students' true denial…

A new class of PN3-pincer ligands for metal–ligand cooperative catalysis

KAUST Repository

Li, Huaifeng

2014-12-01

Work on a new class of PN3-pincer ligands for metal-ligand cooperative catalysis is reviewed. While the field of the pyridine-based PN3-transition metal pincer complexes is still relatively young, many important applications of these complexes have already emerged. In several cases, the PN3-pincer complexes for metal-ligand cooperative catalysis result in significantly improved or unprecedented activities. The synthesis and coordination chemistry of PN3-pincer ligands are briefly summarized first to cover the synthetic routes for their preparation, followed by a focus review on their applications in catalysis. A specific emphasis is placed on the later section about the role of PN3-pincer ligands\\' dearomatization-rearomatization steps during the catalytic cycles. The mechanistic insights from density functional theory (DFT) calculations are also discussed.

A new class of PN3-pincer ligands for metal–ligand cooperative catalysis

KAUST Repository

Li, Huaifeng; Zheng, Bin; Huang, Kuo-Wei

2014-01-01

Work on a new class of PN3-pincer ligands for metal-ligand cooperative catalysis is reviewed. While the field of the pyridine-based PN3-transition metal pincer complexes is still relatively young, many important applications of these complexes have already emerged. In several cases, the PN3-pincer complexes for metal-ligand cooperative catalysis result in significantly improved or unprecedented activities. The synthesis and coordination chemistry of PN3-pincer ligands are briefly summarized first to cover the synthetic routes for their preparation, followed by a focus review on their applications in catalysis. A specific emphasis is placed on the later section about the role of PN3-pincer ligands' dearomatization-rearomatization steps during the catalytic cycles. The mechanistic insights from density functional theory (DFT) calculations are also discussed.

Studies on the mixed ligand complexes of copper(II involving a sulfa drug and some potentially bi or tridentate ligands under physiological conditions

Directory of Open Access Journals (Sweden)

S. Regupathy

2014-12-01

Full Text Available The stability constants of mixed ligand complexes formed in the Cu(II-sulfathiazole(stz(A-glycine(gly, dl-2-aminobutanoic acid(2aba, dl-3-aminobutanoic acid(3aba, 1,2-diaminopropane(dp, 1,3-diaminopropane(tp, dl-2,3-diaminopropanoic acid(dapa, dl-2,4-diaminobutanoic acid(daba, dl-2,5-diaminopentanoic acid(ornithine, orn(B systems have been determined pH-metrically at 37 °C and I = 0.15 mol dm−3 (NaClO4 using SCOGS program. Analysis of experimental data indicates the presence of CuABH, CuAB, CuAB2H2 or CuAB2 species. The Δlog K values demonstrate higher stabilities for the mixed ligand complexes compared to the binary analogues. The CuAB complexes with B = gly, 2aba, dapa & orn systems were isolated and characterized using micro analytical, magnetic moment, ESR, electrochemical studies, TG/DTA, power XRD and SEM analysis. Magnetic susceptibility and electronic spectral studies suggest square planar geometry for the CuAB complexes. The g values indicate that the unpaired electron lies in thedx2-y2 orbital. The TG/DTA studies reveal that the complexes are non hydrated and possesses high thermal stability. The powder XRD data suggest that the complex is microcrystalline. The antimicrobial activity and CT DNA cleavage studies of the complexes are also reported.

Ligand size is a major determinant of specificity in periplasmic oxyanion-binding proteins: the 1.2 A resolution crystal structure of Azotobacter vinelandii ModA.

Science.gov (United States)

Lawson, D M; Williams, C E; Mitchenall, L A; Pau, R N

1998-12-15

. Periplasmic receptors constitute a diverse class of binding proteins that differ widely in size, sequence and ligand specificity. Nevertheless, almost all of them display a common beta/alpha folding motif and have similar tertiary structures consisting of two globular domains. The ligand is bound at the bottom of a deep cleft, which lies at the interface between these two domains. The oxyanion-binding proteins are notable in that they can discriminate between very similar ligands. . Azotobacter vinelandii is unusual in that it possesses two periplasmic molybdate-binding proteins. The crystal structure of one of these with bound ligand has been determined at 1.2 A resolution. It superficially resembles the structure of sulphate-binding protein (SBP) from Salmonella typhimurium and uses a similar constellation of hydrogen-bonding interactions to bind its ligand. However, the detailed interactions are distinct from those of SBP and the more closely related molybdate-binding protein of Escherichia coli. . Despite differences in the residues involved in binding, the volumes of the binding pockets in the A. vinelandii and E. coli molybdate-binding proteins are similar and are significantly larger than that of SBP. We conclude that the discrimination between molybdate and sulphate shown by these binding proteins is largely dependent upon small differences in the sizes of these two oxyanions.

Wess-Zumino-Novikov-Witten models based on Lie superalgebras

International Nuclear Information System (INIS)

Mohammedi, N.

1994-04-01

The affine current algebra for Lie superalgebras is examined. The bilinear invariant forms of the Lie superalgebra can be either degenerate or non-degenerate. We give the conditions for a Virasoro construction, in which the currents are primary fields of weight one, to exist. In certain cases, the Virasoro central charge is an integer equal to the super dimension of the group supermanifold. A Wess-Zumino-Novikov-Witten action based on these Lie superalgebras is also found. (orig.)

Ammonia formation by metal-ligand cooperative hydrogenolysis of a nitrido ligand

Science.gov (United States)

Askevold, Bjorn; Nieto, Jorge Torres; Tussupbayev, Samat; Diefenbach, Martin; Herdtweck, Eberhardt; Holthausen, Max C.; Schneider, Sven

2011-07-01

Bioinspired hydrogenation of N2 to ammonia at ambient conditions by stepwise nitrogen protonation/reduction with metal complexes in solution has experienced remarkable progress. In contrast, the highly desirable direct hydrogenation with H2 remains difficult. In analogy to the heterogeneously catalysed Haber-Bosch process, such a reaction is conceivable via metal-centred N2 splitting and unprecedented hydrogenolysis of the nitrido ligands to ammonia. We report the synthesis of a ruthenium(IV) nitrido complex. The high nucleophilicity of the nitrido ligand is demonstrated by unusual N-C coupling with π-acidic CO. Furthermore, the terminal nitrido ligand undergoes facile hydrogenolysis with H2 at ambient conditions to produce ammonia in high yield. Kinetic and quantum chemical examinations of this reaction suggest cooperative behaviour of a phosphorus-nitrogen-phosphorus pincer ligand in rate-determining heterolytic hydrogen splitting.

On the q-exponential of matrix q-Lie algebras

Directory of Open Access Journals (Sweden)

Ernst Thomas

2017-01-01

Full Text Available In this paper, we define several new concepts in the borderline between linear algebra, Lie groups and q-calculus.We first introduce the ring epimorphism r, the set of all inversions of the basis q, and then the important q-determinant and corresponding q-scalar products from an earlier paper. Then we discuss matrix q-Lie algebras with a modified q-addition, and compute the matrix q-exponential to form the corresponding n × n matrix, a so-called q-Lie group, or manifold, usually with q-determinant 1. The corresponding matrix multiplication is twisted under τ, which makes it possible to draw diagrams similar to Lie group theory for the q-exponential, or the so-called q-morphism. There is no definition of letter multiplication in a general alphabet, but in this article we introduce new q-number systems, the biring of q-integers, and the extended q-rational numbers. Furthermore, we provide examples of matrices in suq(4, and its corresponding q-Lie group. We conclude with an example of system of equations with Ward number coeficients.

Non-coboundary Poisson–Lie structures on the book group

International Nuclear Information System (INIS)

Ballesteros, Ángel; Blasco, Alfonso; Musso, Fabio

2012-01-01

All possible Poisson–Lie (PL) structures on the 3D real Lie group generated by a dilation and two commuting translations are obtained. Their classification is fully performed by relating these PL groups to the corresponding Lie bialgebra structures on the corresponding ‘book’ Lie algebra. By construction, all these Poisson structures are quadratic Poisson–Hopf algebras for which the group multiplication is a Poisson map. In contrast to the case of simple Lie groups, it turns out that most of the PL structures on the book group are non-coboundary ones. Moreover, from the viewpoint of Poisson dynamics, the most interesting PL book structures are just some of these non-coboundaries, which are explicitly analysed. In particular, we show that the two different q-deformed Poisson versions of the sl(2, R) algebra appear as two distinguished cases in this classification, as well as the quadratic Poisson structure that underlies the integrability of a large class of 3D Lotka–Volterra equations. Finally, the quantization problem for these PL groups is sketched. (paper)

Reduction of dinitrogen ligands

International Nuclear Information System (INIS)

Richards, R.L.

1983-01-01

Processes of dinitrogen ligand reduction in complexes of transition metals are considered. The basic character of the dinitrogen ligand is underlined. Data on X-ray photoelectronic spectroscopy and intensities of bands ν (N 2 ) in IR-spectra of nitrogen complexes are given. The mechanism of protonation of an edge dinitrogen ligand is discussed. Model systems and mechanism of nitrogenogenase are compared

Group formalism of Lie transformations to time-fractional partial ...

Indian Academy of Sciences (India)

Lie symmetry analysis; Fractional partial differential equation; Riemann–Liouville fractional derivative ... science and engineering. It is known that while ... differential equations occurring in different areas of applied science [11,14]. The Lie ...

How (not) to Lie with Benefit-Cost Analysis

OpenAIRE

Scott Farrow

2013-01-01

Benefit-cost analysis is seen by some as a controversial activity in which the analyst can significantly bias the results. This note highlights some of the ways that analysts can "lie" in a benefit-cost analysis but more importantly, provides guidance on how not to lie and how to better inform public decisionmakers.

To Lie or Not to Lie? The Influence of Parenting and Theory-of-Mind Understanding on Three-Year-Old Children's Honesty

Science.gov (United States)

Ma, Fengling; Evans, Angela D.; Liu, Ying; Luo, Xianming; Xu, Fen

2015-01-01

Prior studies have demonstrated that social-cognitive factors such as children's false-belief understanding and parenting style are related to children's lie-telling behaviors. The present study aimed to investigate how earlier forms of theory-of-mind understanding contribute to children's lie-telling as well as how parenting practices are related…

Algebras of Complete Hörmander Vector Fields, and Lie-Group Construction

Directory of Open Access Journals (Sweden)

Andrea Bonfiglioli

2014-12-01

Full Text Available The aim of this note is to characterize the Lie algebras g of the analytic vector fields in RN which coincide with the Lie algebras of the (analytic Lie groups defined on RN (with its usual differentiable structure. We show that such a characterization amounts to asking that: (i g is N-dimensional; (ii g admits a set of Lie generators which are complete vector fields; (iii g satisfies Hörmander’s rank condition. These conditions are necessary, sufficient and mutually independent. Our approach is constructive, in that for any such g we show how to construct a Lie group G = (RN, * whose Lie algebra is g. We do not make use of Lie’s Third Theorem, but we only exploit the Campbell-Baker-Hausdorff-Dynkin Theorem for ODE’s.

On a Lie-isotopic theory of gravity

International Nuclear Information System (INIS)

Gasperini, M.

1984-01-01

Starting from the isotopic lifting of the Poincare algebra, a Lie-isotopic theory of gravity is formulated, its physical interpretation is given in terms of a generalized principle of equivalence, and it is shown that a local Lorentz-isotopic symmetry motivates the introduction of a generalized metric-affine geometrical structure. Finally, possible applications of a Lie-isotopic theory to the problem of unifying gravity with internal symmetries, in four and more than four dimensions, are discussed

Ligand modeling and design

Energy Technology Data Exchange (ETDEWEB)

Hay, B.P. [Pacific Northwest National Lab., Richland, WA (United States)

1997-10-01

The purpose of this work is to develop and implement a molecular design basis for selecting organic ligands that would be used in the cost-effective removal of specific radionuclides from nuclear waste streams. Organic ligands with metal ion specificity are critical components in the development of solvent extraction and ion exchange processes that are highly selective for targeted radionuclides. The traditional approach to the development of such ligands involves lengthy programs of organic synthesis and testing, which in the absence of reliable methods for screening compounds before synthesis, results in wasted research effort. The author`s approach breaks down and simplifies this costly process with the aid of computer-based molecular modeling techniques. Commercial software for organic molecular modeling is being configured to examine the interactions between organic ligands and metal ions, yielding an inexpensive, commercially or readily available computational tool that can be used to predict the structures and energies of ligand-metal complexes. Users will be able to correlate the large body of existing experimental data on structure, solution binding affinity, and metal ion selectivity to develop structural design criteria. These criteria will provide a basis for selecting ligands that can be implemented in separations technologies through collaboration with other DOE national laboratories and private industry. The initial focus will be to select ether-based ligands that can be applied to the recovery and concentration of the alkali and alkaline earth metal ions including cesium, strontium, and radium.

Homotopy Lie algebras associated with a proto-bialgebra

International Nuclear Information System (INIS)

Bangoura, Momo

2003-10-01

Motivated by the search for examples of homotopy Lie algebras, to any Lie proto-bialgebra structure on a finite-dimensional vector space F, we associate two homotopy Lie algebra structures defined on the suspension of the exterior algebra of F and that of its dual F*, respectively, with a 0-ary map corresponding to the image of the empty set. In these algebras, all n-ary brackets for n ≥ 4 vanish. More generally, to any element of odd degree in Λ(F*+F), we associate a set of n-ary skew-symmetric mappings on the suspension of ΛF (resp. Λ F*), which satisfy the generalized Jacobi identities if the given element is of square zero. (author)

Copper nano composites functionalized by bis-benzimidazole diamide ligand: Effect of size, co-anion dependent conductivity and band gap studies

International Nuclear Information System (INIS)

Singla, Manisha; Mohapatra, Subash Chandra; Ahmad, Sharif

2012-01-01

Copper (I) and copper (II) nano composites capped with a bis-benzimidazole diamide ligand were prepared by reverse micelle method and characterized using CHNS, FTIR, 1 H NMR, TEM and DLS studies. All particles were spherical ranging between 10 and 70 nm. They displayed a quasi reversible redox wave due to the Cu (II)/Cu (I) reduction process. The E g1 ′ values shift anodically as NO 3 − − − . Electrochemical HOMO and LUMO band gap (E g1 ′ ) for the nano composites were +1.80 (NO 3 − ), +2.80 (Cl − ) and +4.10 (SCN − ) eV, respectively. However, the optical band gap (E g1 ) for the nano composites was calculated from their absorption edges and lie between 1.77 and 4.13 eV. Fluorescence studies reveal that nano composites in themselves behave as an enhancer and quencher in respect to ligand, Quantum yield (φ) is varying from 0.008 to 0.02 photon. The activation energies range from 34 to 54 kJ mol −1 and are quite low in comparison to that of the free bis-benzimidazole diamide ligand (137 kJ mol −1 ). The lower activation energies further re-emphasize the nano size of these composites. At room temperature, the dc conductivity lies between 1 × 10 −4 –9.33 × 10 −4 S cm −1 [NO 3 − > SCN − > Cl − ] indicating them to be on the semiconductor insulator interface. The dielectric constant, dielectric loss and the ac conductivity were measured for all nano at room temperature and below the room temperature for the nano composite containing nitrate as co-anion. The conductivity was found to follow the correlated barrier hopping (CBH) mechanism; the exponent factor (s) varies from 0.5 to 1. -- Highlights: ► Nano composites of copper, capped by bis benzimidazole diamide ligand. ► Such copper nano composites have not been used in conductivity studies before. ► Conductance studies for these thus make this work unique. ► The dc conductivity of these composites is much higher than normal.

Benzo-thia-fused [n]Thienoacenequinodimethanes with Small to Moderate Diradical Characters: The Role of Pro-aromaticity versus Anti-aromaticity

KAUST Repository

Shi, Xueliang

2016-01-19

Open-shell singlet diradicaloids recently have received much attention due to their unique optical, electronic and magnetic properties and promising applications in materials science. Among various diradicaloids, quinoidal π-conjugated molecules have become the prevailing designs. However, there still lacks fundamental understanding on how the fusion mode and pro-aromaticity/anti-aromaticity affect their diradical character and physical properties. In this work, a series of pro-aromatic benzo-thia-fused [n]thienoacenequinodimethanes (Thn-TIPS (n=1-3) and BDTh-TIPS) were synthesized and compared with the previously reported anti-aromatic bisindeno-[n]thienoacenes (Sn-TIPS, n=1-4). The ground-state geometric and electronic structures of these new quinoidal molecules were systematically investigated by X-ray crystallographic analysis, variable temperature NMR, ESR, SQUID, Raman, and electronic absorption spectroscopy, assisted by DFT calculations. It was found that the diradical character index (y0) increased from nearly zero for Th1-TIPS to 2.4% for Th2-TIPS, 18.2% for Th3-TIPS, and 38.2% for BDTh-TIPS, due to the enhanced aromatic stabilization. Consequently, with the extension of molecular size, the one-photon absorption spectra are gradually red-shifted, the two-photon absorption (TPA) cross section values increase, and the singlet excited state lifetimes decrease. By comparison with the corresponding anti-aromatic analogues Sn-TIPS (n=1-3), the pro-aromatic Thn-TIPS (n=1-3) exhibit larger diradical character, longer singlet excited state lifetime and larger TPA cross section value. At the same time, they display distinctively different electronic absorption spectra and improved electrochemical amphotericity. Spectroelectrochemical studies revealed a good linear relationship between the optical energy gaps and the molecular length in the neutral, radical cationic and dicationic forms. Our research work disclosed the significant difference between the pro

Benzo-thia-fused [n]Thienoacenequinodimethanes with Small to Moderate Diradical Characters: The Role of Pro-aromaticity versus Anti-aromaticity

KAUST Repository

Shi, Xueliang; Quintero, EstefanÍ a; Lee, Sangsu; Jing, Linzhi; Herng, Tun Seng; Zheng, Bin; Huang, Kuo-Wei; Ló pez Navarrete, Juan T.; Ding, Jun; Kim, Dongho; Casado, Juan; Chi, Chunyan

2016-01-01

Open-shell singlet diradicaloids recently have received much attention due to their unique optical, electronic and magnetic properties and promising applications in materials science. Among various diradicaloids, quinoidal π-conjugated molecules have become the prevailing designs. However, there still lacks fundamental understanding on how the fusion mode and pro-aromaticity/anti-aromaticity affect their diradical character and physical properties. In this work, a series of pro-aromatic benzo-thia-fused [n]thienoacenequinodimethanes (Thn-TIPS (n=1-3) and BDTh-TIPS) were synthesized and compared with the previously reported anti-aromatic bisindeno-[n]thienoacenes (Sn-TIPS, n=1-4). The ground-state geometric and electronic structures of these new quinoidal molecules were systematically investigated by X-ray crystallographic analysis, variable temperature NMR, ESR, SQUID, Raman, and electronic absorption spectroscopy, assisted by DFT calculations. It was found that the diradical character index (y0) increased from nearly zero for Th1-TIPS to 2.4% for Th2-TIPS, 18.2% for Th3-TIPS, and 38.2% for BDTh-TIPS, due to the enhanced aromatic stabilization. Consequently, with the extension of molecular size, the one-photon absorption spectra are gradually red-shifted, the two-photon absorption (TPA) cross section values increase, and the singlet excited state lifetimes decrease. By comparison with the corresponding anti-aromatic analogues Sn-TIPS (n=1-3), the pro-aromatic Thn-TIPS (n=1-3) exhibit larger diradical character, longer singlet excited state lifetime and larger TPA cross section value. At the same time, they display distinctively different electronic absorption spectra and improved electrochemical amphotericity. Spectroelectrochemical studies revealed a good linear relationship between the optical energy gaps and the molecular length in the neutral, radical cationic and dicationic forms. Our research work disclosed the significant difference between the pro

Ligand identification using electron-density map correlations

International Nuclear Information System (INIS)

Terwilliger, Thomas C.; Adams, Paul D.; Moriarty, Nigel W.; Cohn, Judith D.

2007-01-01

An automated ligand-fitting procedure is applied to (F o − F c )exp(iϕ c ) difference density for 200 commonly found ligands from macromolecular structures in the Protein Data Bank to identify ligands from density maps. A procedure for the identification of ligands bound in crystal structures of macromolecules is described. Two characteristics of the density corresponding to a ligand are used in the identification procedure. One is the correlation of the ligand density with each of a set of test ligands after optimization of the fit of that ligand to the density. The other is the correlation of a fingerprint of the density with the fingerprint of model density for each possible ligand. The fingerprints consist of an ordered list of correlations of each the test ligands with the density. The two characteristics are scored using a Z-score approach in which the correlations are normalized to the mean and standard deviation of correlations found for a variety of mismatched ligand-density pairs, so that the Z scores are related to the probability of observing a particular value of the correlation by chance. The procedure was tested with a set of 200 of the most commonly found ligands in the Protein Data Bank, collectively representing 57% of all ligands in the Protein Data Bank. Using a combination of these two characteristics of ligand density, ranked lists of ligand identifications were made for representative (F o − F c )exp(iϕ c ) difference density from entries in the Protein Data Bank. In 48% of the 200 cases, the correct ligand was at the top of the ranked list of ligands. This approach may be useful in identification of unknown ligands in new macromolecular structures as well as in the identification of which ligands in a mixture have bound to a macromolecule

Lie groups and grand unified theories

International Nuclear Information System (INIS)

Gubitoso, M.D.

1987-01-01

This work presents some concepts in group theory and Lie algebras and, at same time, shows a method to study and work with semisimple Lie groups, based on Dynkin diagrams. The aproach taken is not completely formal, but it presents the main points of the elaboration of the method, so its mathematical basis is designed with the purpose of making the reading not so cumbersome to those who are interested only in a general picture of the method and its usefulness. At the end it is shown a brief review of gauge theories and two grand-unification models based on SO(13) and E 7 gauge groups. (author) [pt

An introduction to Lie group integrators – basics, new developments and applications

International Nuclear Information System (INIS)

Celledoni, Elena; Marthinsen, Håkon; Owren, Brynjulf

2014-01-01

We give a short and elementary introduction to Lie group methods. A selection of applications of Lie group integrators are discussed. Finally, a family of symplectic integrators on cotangent bundles of Lie groups is presented and the notion of discrete gradient methods is generalised to Lie groups

Schiff base ligand

Indian Academy of Sciences (India)

Unknown

Low-temperature stoichiometric Schiff base reaction in air in 3 : 1 mole ratio between benz- aldehyde and triethylenetetramine (trien) in methanol yields a novel tetraaza µ-bis(bidentate) acyclic ligand L. It was .... electrochemical work was performed as reported in ..... change in ligand shape through change in oxidation.

Deceit and dishonesty as practice: the comfort of lying.

Science.gov (United States)

Carter, Melody

2016-07-01

Lying and deceit are instruments of power, used by social actors in the pursuit of their practices as they seek to maintain social order. All social actors, nurses included, have deceit and dishonesty within their repertoire of practice. Much of this is benign, well intentioned and a function of being sociable and necessary in the pursuit of social order in the healthcare environment. Lying and deceit from a sociological point of view, is a reflection of the different modes of domination that exist within a social space. French philosopher Pierre Bourdieu theorized about the way that symbolic power works within social space. The social structures and the agency of individual actors moving within it are interrelated and interdependent. Bourdieu's ideas will be used to theorize about real clinical experiences where acts of deceit can be identified and a case example will be presented. Nurses are actors in the social space of clinical care, and their world is complex, challenging, and often fraught with the contradictory demands and choices that reflect and influence their behaviours. An exploration of lying and deceit in nursing as an instrument in the modes of domination that persist enables us to challenge some of the assumptions that are made about the motives that cause or tempt nurses to lie as well as to understand the way on which they are sometimes lied to, according to the acts of domination that exist in the field. Lying or acting dishonestly is a powerful act that is intent on retaining stability and social order and could be seen to be a justification of lying and deceit. However, we need to pause and consider, in whose interests are we striving to create social order? Is it in the end about the comfort of patients or for the comfort of professionals? © 2016 John Wiley & Sons Ltd.

Lie construction affects information storage under high memory load condition.

Directory of Open Access Journals (Sweden)

Yuqiu Liu

Full Text Available Previous studies indicate that lying consumes cognitive resources, especially working memory (WM resources. Considering the dual functions that WM might play in lying: holding the truth-related information and turning the truth into lies, the present study examined the relationship between the information storage and processing in the lie construction. To achieve that goal, a deception task based on the old/new recognition paradigm was designed, which could manipulate two levels of WM load (low-load task using 4 items and high-load task using 6 items during the deception process. The analyses based on the amplitude of the contralateral delay activity (CDA, a proved index of the number of representations being held in WM, showed that the CDA amplitude was lower in the deception process than that in the truth telling process under the high-load condition. In contrast, under the low-load condition, no CDA difference was found between the deception and truth telling processes. Therefore, we deduced that the lie construction and information storage compete for WM resources; when the available WM resources cannot meet this cognitive demand, the WM resources occupied by the information storage would be consumed by the lie construction.

Lie construction affects information storage under high memory load condition.

Science.gov (United States)

Liu, Yuqiu; Wang, Chunjie; Jiang, Haibo; He, Hongjian; Chen, Feiyan

2017-01-01

Previous studies indicate that lying consumes cognitive resources, especially working memory (WM) resources. Considering the dual functions that WM might play in lying: holding the truth-related information and turning the truth into lies, the present study examined the relationship between the information storage and processing in the lie construction. To achieve that goal, a deception task based on the old/new recognition paradigm was designed, which could manipulate two levels of WM load (low-load task using 4 items and high-load task using 6 items) during the deception process. The analyses based on the amplitude of the contralateral delay activity (CDA), a proved index of the number of representations being held in WM, showed that the CDA amplitude was lower in the deception process than that in the truth telling process under the high-load condition. In contrast, under the low-load condition, no CDA difference was found between the deception and truth telling processes. Therefore, we deduced that the lie construction and information storage compete for WM resources; when the available WM resources cannot meet this cognitive demand, the WM resources occupied by the information storage would be consumed by the lie construction.

Deformations of classical Lie algebras with homogeneous root system in characteristic two. I

International Nuclear Information System (INIS)

Chebochko, N G

2005-01-01

Spaces of local deformations of classical Lie algebras with a homogeneous root system over a field K of characteristic 2 are studied. By a classical Lie algebra over a field K we mean the Lie algebra of a simple algebraic Lie group or its quotient algebra by the centre. The description of deformations of Lie algebras is interesting in connection with the classification of the simple Lie algebras.

Synthesis and Comparison of In Vitro Leishmanicidal Activity of 5-(Nitroheteroaryl-1, 3, 4-Thiadiazols Containing Cyclic Amine of Piperidin-4-ol at C-2 with Acyclic Amine Analogues against Iranian Strain of Leishmania major (MRHO/IR/75/ER

Directory of Open Access Journals (Sweden)

Azar Tahghighi

2017-04-01

Full Text Available Background: Cutaneous Leishmaniasis (CL is endemic in many tropical and subtropical regions of the world. Due to the prolonged duration of therapy, adverse effect and resistance to current drugs in the treatment of CL, the dis­covery of novel, efficient, and safe leishmanicidal drugs is required. The aims of the present study was to synthesis of new compounds based on the active compounds of 5-(5-nitrofuran-2-yl- and 5-(5-nitrothiophen-2-yl-1,3,4-thia­diazole bearing the linear amino alcohol of 3-aminopropan-1-ol in the C-2 position of thiadiazole ring and evaluation of their activity against the promastigote and amastigote forms of Leishmania major.Methods: Reaction between the solution of 5-(5-nitro heteroaryl-2-chloro-1, 3, 4-thiadiazole and piperidin-4-ol in absolute ethanol was performed and the resulting products were evaluated against promastigotes form of L. major with MTT assay and amastigote form of L. major in murine peritoneal macrophages. In addition, the toxicity of these compounds was assessed against mouse peritoneal macrophages with MTT assay.Results: New synthetic compounds 5a-b showed moderate in vitro antileishmanial activity against L. major pro­mastigotes with IC50 values of 68.9 and 27 µM, respectively. These compounds have also demonstrated a good antiamastigote activity in terms of amastigote number per macrophage, the percentage of macrophage infectivity and infectivity index.Conclusion: Novel cyclic compounds 5a-b were synthesized and exhibited less antipromastigote and antiamastigote activity compared to linear analogues.

Lie symmetries in differential equations

International Nuclear Information System (INIS)

Pleitez, V.

1979-01-01

A study of ordinary and Partial Differential equations using the symmetries of Lie groups is made. Following such a study, an application to the Helmholtz, Line-Gordon, Korleweg-de Vries, Burguer, Benjamin-Bona-Mahony and wave equations is carried out [pt

On approximation of Lie groups by discrete subgroups

Indian Academy of Sciences (India)

2016-08-26

Aug 26, 2016 ... The notion of approximation of Lie groups by discrete subgroups was introduced by Tôyama in Kodai Math. Sem. Rep. 1 (1949) 36–37 and investigated in detail by Kuranishi in Nagoya Math. J. 2 (1951) 63–71. It is known as a theorem of Tôyama that any connected Lie group approximated by discrete ...

From Rota-Baxter algebras to pre-Lie algebras

International Nuclear Information System (INIS)

An Huihui; Ba, Chengming

2008-01-01

Rota-Baxter algebras were introduced to solve some analytic and combinatorial problems and have appeared in many fields in mathematics and mathematical physics. Rota-Baxter algebras provide a construction of pre-Lie algebras from associative algebras. In this paper, we give all Rota-Baxter operators of weight 1 on complex associative algebras in dimension ≤3 and their corresponding pre-Lie algebras

On the low-lying states of TiC

Science.gov (United States)

Bauschlicher, C. W., Jr.; Siegbahn, P. E. M.

1984-01-01

The ground and low-lying excited states of TiC are investigated using a CASSCF-externally contracted CI approach. The calculations yield a 3Sigma(+) ground state, but the 1Sigma(+) state is only 780/cm higher and cannot be ruled out. The low-lying states have some triple bond character. The nature of the bonding and origin of the states are discussed.

Internal deformation of Lie algebroids and symplectic realizations

Energy Technology Data Exchange (ETDEWEB)

Carinena, Jose F [Departamento de Fisica Teorica, Universidad de Zara-goza, 50009 Zaragoza (Spain); Costa, Joana M Nunes da [Departamento de Matematica, Universidade de Coimbra, 3001-454 Coimbra (Portugal); Santos, PatrIcia [Departamento de Fisica e Matematica, Instituto Superior de Engenharia de Coimbra, 3030-199 Coimbra (Portugal)

2006-06-02

Given a Lie algebroid and a bundle over its base which is endowed with a localizable Poisson structure and a flat connection, we construct an extended bundle whose dual is endowed with an almost-Poisson structure that is a quadratic Poisson structure when a certain compatibility property is satisfied. This new formalism on Lie algebroids describes systems with internal degrees of freedom.

On split Lie algebras with symmetric root systems

Indian Academy of Sciences (India)

ideal of L, satisfying [Ij ,Ik] = 0 if j = k. Under certain conditions, the simplicity of L is characterized and it is shown that L is the direct sum of the family of its minimal ideals, each one being a simple split Lie algebra with a symmetric root system and having all its nonzero roots connected. Keywords. Infinite dimensional Lie ...

Internal deformation of Lie algebroids and symplectic realizations

International Nuclear Information System (INIS)

Carinena, Jose F; Costa, Joana M Nunes da; Santos, PatrIcia

2006-01-01

Given a Lie algebroid and a bundle over its base which is endowed with a localizable Poisson structure and a flat connection, we construct an extended bundle whose dual is endowed with an almost-Poisson structure that is a quadratic Poisson structure when a certain compatibility property is satisfied. This new formalism on Lie algebroids describes systems with internal degrees of freedom

Lied Transplant Center

Energy Technology Data Exchange (ETDEWEB)

NONE

1996-02-01

The Department of Energy has prepared an Environmental Assessment (DOE/EA-1143) evaluating the construction, equipping and operation of the proposed Lied Transplant Center at the University of Nebraska Medical Center in Omaha, Nebraska. Based on the analysis in the EA, the DOE has determined that the proposed action does not constitute a major federal action significantly affecting the quality of the human environment within the meaning of the National Environmental Policy Act of 1969 (NEPA). Therefore, the preparation of an Environmental Statement in not required.

ProBiS-ligands: a web server for prediction of ligands by examination of protein binding sites.

Science.gov (United States)

Konc, Janez; Janežič, Dušanka

2014-07-01

The ProBiS-ligands web server predicts binding of ligands to a protein structure. Starting with a protein structure or binding site, ProBiS-ligands first identifies template proteins in the Protein Data Bank that share similar binding sites. Based on the superimpositions of the query protein and the similar binding sites found, the server then transposes the ligand structures from those sites to the query protein. Such ligand prediction supports many activities, e.g. drug repurposing. The ProBiS-ligands web server, an extension of the ProBiS web server, is open and free to all users at http://probis.cmm.ki.si/ligands. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

Crystal structure of trans-di-chloridobis-[N-(5,5-di-methyl-4,5-di-hydro-3H-pyrrol-2-yl-κN)acetamide]palladium(II) dihydrate.

Science.gov (United States)

Lasri, Jamal; Eltayeb, Naser Eltaher; Haukka, Matti; Babgi, Bandar A

2017-04-01

The title complex, [PdCl 2 (C 8 H 14 N 2 O) 2 ]·2H 2 O, was obtained by N-O bond cleavage of the oxa-diazo-line rings of the trans -[di-chlorido-bis-(2,5,5-trimethyl-5,6,7,7a-tetra-hydro-pyrrolo-[1,2- b ][1,2,4]oxa-diazole- N 1 )]palladium(II) complex. The palladium(II) atom exhibits an almost square-planar coordination provided by two trans -arranged chloride anions and a nitro-gen atom from each of the two neutral organic ligands. In the crystal, N-H⋯O, O-H⋯O and O-H⋯Cl hydrogen bonds link complex mol-ecules into double layers parallel to the bc plane.

Interaction of calreticulin with CD40 ligand, TRAIL and Fas ligand

DEFF Research Database (Denmark)

Duus, K; Pagh, R T; Holmskov, U

2007-01-01

is utilized by many other functionally diverse molecules and in this work the interaction of calreticulin with C1q and structurally similar molecules was investigated. In addition to C1q and MBL, CD40 ligand (CD40L), tumour necrosis factor-related apoptosis-inducing ligand (TRAIL) and Fas ligand (FasL) were...... found to bind calreticulin strongly. A low level or no binding was observed for adiponectin, tumour necrosis factor-alpha (TNF-alpha), CD30L, surfactant protein-A and -D and collagen VIII. The interaction with calreticulin required a conformational change in CD40L, TRAIL and FasL and showed the same...

Freestall maintenance: effects on lying behavior of dairy cattle.

Science.gov (United States)

Drissler, M; Gaworski, M; Tucker, C B; Weary, D M

2005-07-01

In a series of 3 experiments, we documented how sand-bedding depth and distribution changed within freestalls after new bedding was added and the effect of these changes on lying behavior. In experiment 1, we measured changes in bedding depth over a 10-d period at 43 points in 24 freestalls. Change in depth of sand was the greatest the day after new sand was added and decreased over time. Over time, the stall surface became concave, and the deepest part of the stall was at the center. Based on the results of experiment 1, we measured changes in lying behavior when groups of cows had access to freestalls with sand bedding that was 0, 3.5, 5.2, or 6.2 cm at the deepest point, below the curb, while other dimensions remained fixed. We found that daily lying time was 1.15 h shorter in stalls with the lowest levels of bedding compared with stalls filled with bedding. Indeed, for every 1-cm decrease in bedding, cows spent 11 min less time lying down during each 24-h period. In a third experiment, we imposed 4 treatments that reflected the variation in sand depth within stalls: 0, 6.2, 9.9, and 13.7 cm below the curb. Again, lying times reduced with decreasing bedding, such that cows using the stalls with the least amount of bedding (13.7 cm below curb) spent 2.33 h less time per day lying down than when housed with access to freestalls filled with sand (0 cm below curb).

Some quantum Lie algebras of type D{sub n} positive

Energy Technology Data Exchange (ETDEWEB)

Bautista, Cesar [Facultad de Ciencias de la Computacion, Benemerita Universidad Autonoma de Puebla, Edif 135, 14 sur y Av San Claudio, Ciudad Universitaria, Puebla Pue. CP 72570 (Mexico); Juarez-Ramirez, Maria Araceli [Facultad de Ciencias Fisico-Matematicas, Benemerita Universidad Autonoma de Puebla, Edif 158 Av San Claudio y Rio Verde sn Ciudad Universitaria, Puebla Pue. CP 72570 (Mexico)

2003-03-07

A quantum Lie algebra is constructed within the positive part of the Drinfeld-Jimbo quantum group of type D{sub n}. Our quantum Lie algebra structure includes a generalized antisymmetry property and a generalized Jacobi identity closely related to the braid equation. A generalized universal enveloping algebra of our quantum Lie algebra of type D{sub n} positive is proved to be the Drinfeld-Jimbo quantum group of the same type. The existence of such a generalized Lie algebra is reduced to an integer programming problem. Moreover, when the integer programming problem is feasible we show, by means of the generalized Jacobi identity, that the Poincare-Birkhoff-Witt theorem (basis) is still true.

Lie symmetries and superintegrability

International Nuclear Information System (INIS)

Nucci, M C; Post, S

2012-01-01

We show that a known superintegrable system in two-dimensional real Euclidean space (Post and Winternitz 2011 J. Phys. A: Math. Theor. 44 162001) can be transformed into a linear third-order equation: consequently we construct many autonomous integrals—polynomials up to order 18—for the same system. The reduction method and the connection between Lie symmetries and Jacobi last multiplier are used.

Computing nilpotent quotients in finitely presented Lie rings

Directory of Open Access Journals (Sweden)

Csaba Schneider

1997-12-01

Full Text Available A nilpotent quotient algorithm for finitely presented Lie rings over Z (and Q is described. The paper studies the graded and non-graded cases separately. The algorithm computes the so-called nilpotent presentation for a finitely presented, nilpotent Lie ring. A nilpotent presentation consists of generators for the abelian group and the products expressed as linear combinations for pairs formed by generators. Using that presentation the word problem is decidable in L. Provided that the Lie ring L is graded, it is possible to determine the canonical presentation for a lower central factor of L. Complexity is studied and it is shown that optimising the presentation is NP-hard. Computational details are provided with examples, timing and some structure theorems obtained from computations. Implementation in C and GAP interface are available.

Discussions About Lying With An Ethical Reasoning Robot

DEFF Research Database (Denmark)

Lindner, Felix; Wächter, Laura; Bentzen, Martin Mose

2017-01-01

The conversational ethical reasoning robot Immanuel is presented. Immanuel is capable of defending multiple ethical views on morally delicate situations. A study was conducted to evaluate the acceptance of Immanuel. The participants had a conversation with the robot on whether lying is permissibile...... in a given situation. The robot first signaled uncertainty about whether lying is right or wrong in the situation, then disagreed with the participant’s view, and finally asked for justification. The results indicate that participants with a higher tendency to utilitarian judgments are initially more certain...... about their view as compared to participants with a higher tendency to deontological judgments. These differences vanish at the end of the dialogue. Lying is defended and argued against by both utilitarian and deontologically oriented participants. The diversity of the reported arguments gives an idea...

Bitopic Ligands and Metastable Binding Sites

DEFF Research Database (Denmark)

Fronik, Philipp; Gaiser, Birgit I; Sejer Pedersen, Daniel

2017-01-01

of orthosteric binding sites. Bitopic ligands have been employed to address the selectivity problem by combining (linking) an orthosteric ligand with an allosteric modulator, theoretically leading to high-affinity subtype selective ligands. However, it remains a challenge to identify suitable allosteric binding...... that have been reported to date, this type of bitopic ligands would be composed of two identical pharmacophores. Herein, we outline the concept of bitopic ligands, review metastable binding sites, and discuss their potential as a new source of allosteric binding sites....

A Lie based 4-dimensional higher Chern-Simons theory

Science.gov (United States)

Zucchini, Roberto

2016-05-01

We present and study a model of 4-dimensional higher Chern-Simons theory, special Chern-Simons (SCS) theory, instances of which have appeared in the string literature, whose symmetry is encoded in a skeletal semistrict Lie 2-algebra constructed from a compact Lie group with non discrete center. The field content of SCS theory consists of a Lie valued 2-connection coupled to a background closed 3-form. SCS theory enjoys a large gauge and gauge for gauge symmetry organized in an infinite dimensional strict Lie 2-group. The partition function of SCS theory is simply related to that of a topological gauge theory localizing on flat connections with degree 3 second characteristic class determined by the background 3-form. Finally, SCS theory is related to a 3-dimensional special gauge theory whose 2-connection space has a natural symplectic structure with respect to which the 1-gauge transformation action is Hamiltonian, the 2-curvature map acting as moment map.

On the intersection of irreducible components of the space of finite-dimensional Lie algebras

International Nuclear Information System (INIS)

Gorbatsevich, Vladimir V

2012-01-01

The irreducible components of the space of n-dimensional Lie algebras are investigated. The properties of Lie algebras belonging to the intersection of all the irreducible components of this kind are studied (these Lie algebras are said to be basic or founding Lie algebras). It is proved that all Lie algebras of this kind are nilpotent and each of these Lie algebras has an Abelian ideal of codimension one. Specific examples of founding Lie algebras of arbitrary dimension are described and, to describe the Lie algebras in general, we state a conjecture. The concept of spectrum of a Lie algebra is considered and some of the most elementary properties of the spectrum are studied. Bibliography: 6 titles.

Right Inferior Frontal Gyrus Activation as a Neural Marker of Successful Lying

Directory of Open Access Journals (Sweden)

Oshin eVartanian

2013-10-01

Full Text Available There is evidence to suggest that successful lying necessitates cognitive effort. We tested this hypothesis by instructing participants to lie or tell the truth under conditions of high and low working memory (WM load. The task required participants to register a response on 80 trials of identical structure within a 2 (WM Load: high, low × 2 (Instruction: truth or lie repeated-measures design. Participants were less accurate and responded more slowly when WM load was high, and also when they lied. High WM load activated the fronto-parietal WM network including dorsolateral prefrontal cortex (PFC, middle frontal gyrus, precuneus, and intraparietal cortex. Lying activated areas previously shown to underlie deception, including middle and superior frontal gyrus and precuneus. Critically, successful lying in the high vs. low WM load condition was associated with longer response latency, and it activated the right inferior frontal gyrus—a key brain region regulating inhibition. The same pattern of activation in the inferior frontal gyrus was absent when participants told the truth. These findings demonstrate that lying under high cognitive load places a burden on inhibition, and that the right inferior frontal gyrus may provide a neural marker for successful lying.

Right inferior frontal gyrus activation as a neural marker of successful lying.

Science.gov (United States)

Vartanian, Oshin; Kwantes, Peter J; Mandel, David R; Bouak, Fethi; Nakashima, Ann; Smith, Ingrid; Lam, Quan

2013-01-01

There is evidence to suggest that successful lying necessitates cognitive effort. We tested this hypothesis by instructing participants to lie or tell the truth under conditions of high and low working memory (WM) load. The task required participants to register a response on 80 trials of identical structure within a 2 (WM Load: high, low) × 2 (Instruction: truth or lie) repeated-measures design. Participants were less accurate and responded more slowly when WM load was high, and also when they lied. High WM load activated the fronto-parietal WM network including dorsolateral prefrontal cortex (PFC), middle frontal gyrus, precuneus, and intraparietal cortex. Lying activated areas previously shown to underlie deception, including middle and superior frontal gyrus and precuneus. Critically, successful lying in the high vs. low WM load condition was associated with longer response latency, and it activated the right inferior frontal gyrus-a key brain region regulating inhibition. The same pattern of activation in the inferior frontal gyrus was absent when participants told the truth. These findings demonstrate that lying under high cognitive load places a burden on inhibition, and that the right inferior frontal gyrus may provide a neural marker for successful lying.

Molecular analogs of the hemihelix: A computational study of chain molecules containing left- and right-handed helices

Science.gov (United States)

Pichierri, Fabio

2014-08-01

Using density functional theory (DFT) we design two novel chain molecules containing a left-handed (thia)helicene unit connected to a right-handed (thia)helicene unit via a phosphoroussbnd phosphorous (Psbnd P) bond. These chains represent the molecular analogs of the novel hemihelix structure recently discovered by a group of Harvard University scientists. The HOMO and LUMO levels of the heterochiral chains, termed hemihelicenes, are localized on the left- and right-handed blocks, respectively. In contrast, the frontier orbitals of the chains containing homochiral (thia)helicenes connected by a Psbnd P bond are delocalized all over the chain.

Synthesis and crystal structure of novel fluorescent 1,3,4-oxadiazole-containing carboxylate ligands

Science.gov (United States)

Mikhailov, Igor E.; Popov, Leonid D.; Tkachev, Valery V.; Aldoshin, Sergey M.; Dushenko, Galina A.; Revinskii, Yurii V.; Minkin, Vladimir I.

2018-04-01

Novel chelating ligands, 3-(5-aryl-1,3,4-oxadiazol-2-yl)acrylic acids and their zinc complexes were synthesized and their spectral and luminescent properties studied. The compounds intensively (quantum efficiencies φ = 0.18-0.76) luminesce in nonpolar solvents in the blue-green region (λmaxPL = 458-504 nm) of the spectrum. Molecular and crystal structures of 3-[5-(4-dimethylaminophenyl)-1,3,4-oxadiazol-2-yl]acrylic acid were established using X-ray crystallography. In crystal, the infinite chains of the molecules lie in the parallel planes and are arranged by the "head to tail" type to provide for strong π-π stacking interactions between the layers facilitating appearance of high electron transport properties and formation of excimers.

Lie and Noether symmetries of systems of complex ordinary ...

Indian Academy of Sciences (India)

2014-07-02

Jul 2, 2014 ... Abstract. The Lie and Noether point symmetry analyses of a kth-order system of m complex ordi- nary differential equations (ODEs) with m dependent variables are performed. The decomposition of complex symmetries of the given system of complex ODEs yields Lie- and Noether-like opera- tors.

Lying in the Name of the Collective Good: A Developmental Study

Science.gov (United States)

Fu, Genyue; Evans, Angela D.; Wang, Lingfeng; Lee, Kang

2008-01-01

The present study examined the developmental origin of "blue lies", a pervasive form of lying in the adult world that is told purportedly to benefit a collective. Seven, 9-, and 11-year-old Chinese children were surreptitiously placed in a real-life situation where they decided whether to lie to conceal their group's cheating behavior. Children…

Lie groups and algebraic groups

Indian Academy of Sciences (India)

We give an exposition of certain topics in Lie groups and algebraic groups. This is not a complete ... of a polynomial equation is equivalent to the solva- bility of the equation ..... to a subgroup of the group of roots of unity in k (in particular, it is a ...

Effects of Catalytic Action and Ligand Binding on Conformational Ensembles of Adenylate Kinase.

Science.gov (United States)

Onuk, Emre; Badger, John; Wang, Yu Jing; Bardhan, Jaydeep; Chishti, Yasmin; Akcakaya, Murat; Brooks, Dana H; Erdogmus, Deniz; Minh, David D L; Makowski, Lee

2017-08-29

Crystal structures of adenylate kinase (AdK) from Escherichia coli capture two states: an "open" conformation (apo) obtained in the absence of ligands and a "closed" conformation in which ligands are bound. Other AdK crystal structures suggest intermediate conformations that may lie on the transition pathway between these two states. To characterize the transition from open to closed states in solution, X-ray solution scattering data were collected from AdK in the apo form and with progressively increasing concentrations of five different ligands. Scattering data from apo AdK are consistent with scattering predicted from the crystal structure of AdK in the open conformation. In contrast, data from AdK samples saturated with Ap5A do not agree with that calculated from AdK in the closed conformation. Using cluster analysis of available structures, we selected representative structures in five conformational states: open, partially open, intermediate, partially closed, and closed. We used these structures to estimate the relative abundances of these states for each experimental condition. X-ray solution scattering data obtained from AdK with AMP are dominated by scattering from AdK in the open conformation. For AdK in the presence of high concentrations of ATP and ADP, the conformational ensemble shifts to a mixture of partially open and closed states. Even when AdK is saturated with Ap5A, a significant proportion of AdK remains in a partially open conformation. These results are consistent with an induced-fit model in which the transition of AdK from an open state to a closed state is initiated by ATP binding.

Linear algebra meets Lie algebra: the Kostant-Wallach theory

OpenAIRE

Shomron, Noam; Parlett, Beresford N.

2008-01-01

In two languages, Linear Algebra and Lie Algebra, we describe the results of Kostant and Wallach on the fibre of matrices with prescribed eigenvalues of all leading principal submatrices. In addition, we present a brief introduction to basic notions in Algebraic Geometry, Integrable Systems, and Lie Algebra aimed at specialists in Linear Algebra.

Spectrophotometric method for determination of bifunctional macrocyclic ligands in macrocyclic ligand-protein conjugates

International Nuclear Information System (INIS)

Dadachova, E.; Chappell, L.L.; Brechbiel, M.W.

1999-01-01

A simple spectrophotometric assay for determination of bifunctional polyazacarboxylate-macrocyclic ligands of different sizes that are conjugated to proteins has been developed for: 12-membered macrocycle DOTA (2-[4-nitrobenzyl]-1, 4, 7, 10-tetraazacyclododecane-N,N',N'',N'''-tetraacetic acid) and analogs, the 15-membered PEPA macrocycle (2-[4-nitrobenzyl]-1,4,7,10,13-pentaazacyclopentadecane-N,N',N'',N''',N'''' -pentaacetic acid), and the large 18-membered macrocycle HEHA (1,4,7,10,13,16-hexaazacyclooctadecane-N,N',N'',N''',N''''-hexaacetic acid). The method is based on titration of the blue-colored 1:1 Pb(II)-Arsenazo III (AAIII) complex with the polyazacarboxylate macrocyclic ligand in the concentration range of 0-2.5 μM, wherein color change occurring upon transchelation of the Pb(II) from the AAIII to the polyazamacrocyclic ligand is monitored at 656 nm. The assay is performed at ambient temperature within 20 min without any interfering interaction between the protein and Pb(II)-AA(III) complex. Thus, this method also provides a ligand-to-protein ratio (L/P ratio) that reflects the effective number of ligands per protein molecule available to radiolabeling. The method is not suitable for 14-membered TETA macrocycle (2-[4-nitrobenzyl]-1, 4, 8, 11-tetraazacyclotetradecane N,N',N'',N'''-tetraacetic acid) because of low stability constant of Pb(II)-TETA complex. The method is rapid, simple and may be customized for other polyazacarboxylate macrocyclic ligands

Prospects of functional Magnetic Resonance Imaging as lie detector

Directory of Open Access Journals (Sweden)

Elena eRusconi

2013-09-01

Full Text Available Following the demise of the polygraph, supporters of assisted scientific lie detection tools have enthusiastically appropriated neuroimaging technologies as the savior of scientifically verifiable lie detection in the courtroom (Gerard, 2008: 5; however, such enthusiasm may prove premature. For in nearly every article published by independent researchers in peer reviewed journals, the respective authors acknowledge that fMRI research, processes, and technology are insufficiently developed and understood for gatekeepers to even consider introducing these neuroimaging measures into criminal courts as they stand today for the purpose of determining the veracity of statements made. Regardless of how favorable their analyses of fMRI or its future potential, they all acknowledge the presence of issues yet to be resolved. Even assuming a future where these issues are resolved and an appropriate fMRI lie-detection process is developed, its integration into criminal trials is not assured for the very success of such a future system may necessitate its exclusion from courtrooms on the basis of existing legal and ethical prohibitions. In this piece, aimed for a multidisciplinary readership, we seek to highlight and bring together the multitude of hurdles which would need to be successfully overcome before fMRI can (if ever be a viable applied lie detection system. We argue that the current status of fMRI studies on lie detection meets neither basic legal nor scientific standards. We identify four general classes of hurdles (scientific, legal and ethical, operational, and social and provide an overview on the stages and operations involved in fMRI studies, as well as the difficulties of translating these laboratory protocols into a practical criminal justice environment. It is our overall conclusion that fMRI is unlikely to constitute a viable lie detector for criminal courts.

Rosetta Ligand docking with flexible XML protocols.

Science.gov (United States)

Lemmon, Gordon; Meiler, Jens

2012-01-01

RosettaLigand is premiere software for predicting how a protein and a small molecule interact. Benchmark studies demonstrate that 70% of the top scoring RosettaLigand predicted interfaces are within 2Å RMSD from the crystal structure [1]. The latest release of Rosetta ligand software includes many new features, such as (1) docking of multiple ligands simultaneously, (2) representing ligands as fragments for greater flexibility, (3) redesign of the interface during docking, and (4) an XML script based interface that gives the user full control of the ligand docking protocol.

Ligand-receptor Interactions by NMR Spectroscopy

Directory of Open Access Journals (Sweden)

Novak. P.

2008-04-01

Full Text Available Today NMR spectroscopy is a method of choice for elucidation of interactions between biomolecules and the potential ligands. Knowledge on these interactions is an essential prerequisite for the rational drug design. The most important contribution of NMR to drug design a few years ago was the 3D structure determination of proteins. Besides delivering the 3D structures of the free proteins as a raw material for the modeling studies on ligand binding, NMR can directly yield valuable experimental data on the biologically important protein-ligand complexes. In addition to X-ray diffraction, NMR spectroscopy can provide information on the internal protein dynamics ordynamics of intermolecular interactions. Changes in NMR parameters allow us to detect ("SAR by NMR" and quantitatively determine binding affinities (titration, diffusion NMR experiments, etc. of potential ligands. Also, it is possible to determine the binding site and conformations of ligands, receptors and receptor-ligand complexes with the help of NMR methods such as tr-NOESY. Epitopes or functional groups responsible for binding of ligands to the receptor can be identified by employing STD or WaterLOGSY experiments. In this review are described some of the most frequent NMR methods for the characterization of the interactions between biomolecules and ligands, together with their advantages and disadvantages.

Towards a structure theory for Lie-admissible algebras

International Nuclear Information System (INIS)

Wene, G.P.

1981-01-01

The concepts of radical and decomposition of algebras are presented. Following a discussion of the theory for associative algebras, examples are presented that illuminate the difficulties encountered in choosing a structure theory for nonassociative algebras. Suitable restrictions, based upon observed phenomenon, are given that reduce the class of Lie-admissible algebras to a manageable size. The concepts developed in the first part of the paper are then reexamined in the context of this smaller class of Lie-admissible algebras

Effects of side lying on lung function in older individuals.

Science.gov (United States)

Manning, F; Dean, E; Ross, J; Abboud, R T

1999-05-01

Body positioning exerts a strong effect on pulmonary function, but its effect on other components of the oxygen transport pathway are less well understood, especially the effects of side-lying positions. This study investigated the interrelationships between side-lying positions and indexes of lung function such as spirometry, alveolar diffusing capacity, and inhomogeneity of ventilation in older individuals. Nineteen nonsmoking subjects (mean age=62.8 years, SD=6.8, range=50-74) with no history of cardiac or pulmonary disease were tested over 2 sessions. The test positions were sitting and left side lying in one session and sitting and right side lying in the other session. In each of the positions, forced vital capacity (FVC), forced expiratory volume in 1 second (FEV1), single-breath pulmonary diffusing capacity (DLCO/VA), and the slope of phase III (DN2%/L) of the single-breath nitrogen washout test to determine inhomogeneity of ventilation were measured. Compared with measurements obtained in the sitting position, FVC and FEV1 were decreased equally in the side-lying positions, but no change was observed in DLCO/VA or DN2%/L. Side-lying positions resulted in decreases in FVC and FEV1, which is consistent with the well-documented effects of the supine position. These findings further support the need for prescriptive rather than routine body positioning of patients with risks of cardiopulmonary compromise and the need to use upright positions in which lung volumes and capacities are maximized.

Extracting Low-Lying Lambda Resonances Using Correlation Matrix Techniques

International Nuclear Information System (INIS)

Menadue, Benjamin J.; Kamleh, Waseem; Leinweber, Derek B.; Mahbub, M. S.

2011-01-01

The lowest-lying negative-parity state of the Lambda is investigated in (2+1)-flavour full-QCD on the PACS-CS configurations made available through the ILDG. We show that a variational analysis using multiple source and sink smearings can extract a state lying lower than that obtained by using a standard fixed smeared source and sink operator alone.

String Topology for Lie Groups

DEFF Research Database (Denmark)

A. Hepworth, Richard

2010-01-01

In 1999 Chas and Sullivan showed that the homology of the free loop space of an oriented manifold admits the structure of a Batalin-Vilkovisky algebra. In this paper we give a direct description of this Batalin-Vilkovisky algebra in the case that the manifold is a compact Lie group G. Our answer ...

New Ru(II) complexes for dual photoreactivity: ligand exchange and (1)O2 generation.

Science.gov (United States)

Knoll, Jessica D; Albani, Bryan A; Turro, Claudia

2015-08-18

Uncovering the factors that govern the electronic structure of Ru(II)-polypyridyl complexes is critical in designing new compounds for desired photochemical reactions, and strategies to tune excited states for ligand dissociation and (1)O2 production are discussed herein. The generally accepted mechanism for photoinduced ligand dissociation proposes that population of the dissociative triplet ligand field ((3)LF) state proceeds through thermal population from the vibrationally cooled triplet metal-to-ligand charge transfer ((3)MLCT) state; however, temperature-dependent emission spectroscopy provides varied activation energies using the emission and ligand exchange quantum yields for [Ru(bpy)2(L)2](2+) (bpy = 2,2'-bipyridine; L = CH3CN or py). This suggests that population of the (3)LF state proceeds from the vibrationally excited (3)MLCT state. Because the quantum yield of ligand dissociation for nitriles is much more efficient than that for py, steric bulk was introduced into the ligand set to distort the pseudo-octahedral geometry and lower the energy of the (3)LF state. The py dissociation quantum yield with 500 nm irradiation in a series of [Ru(tpy)(NN)(py)](2+) complexes (tpy = 2,2':6',2″-terpyridine; NN = bpy, 6,6'-dimethyl-2,2'-bipyridine (Me2bpy), 2,2'-biquinoline (biq)) increases by 2-3 orders of magnitude with the sterically bulky Me2bpy and biq ligands relative to bpy. Ultrafast transient absorption spectroscopy reveals population of the (3)LF state within 3-7 ps when NN is bulky, and density functional theory calculations support stabilized (3)LF states. Dual activity via ligand dissociation and (1)O2 production can be achieved by careful selection of the ligand set to tune the excited-state dynamics. Incorporation of an extended π system in Ru(II) complexes such as [Ru(bpy)(dppn)(CH3CN)2](2+) (dppn = benzo[i]dipyrido[3,2-a:2',3'-c]phenazine) and [Ru(tpy)(Me2dppn)(py)](2+) (Me2dppn = 3,6-dimethylbenzo[i]dipyrido[3,2-a:2',3'-c]phenazine) introduces

New Ru(II) Complexes for Dual Photoreactivity: Ligand Exchange and 1O2 Generation

Science.gov (United States)

Knoll, Jessica D.; Albani, Bryan A.; Turro, Claudia

2016-01-01

CONSPECTUS Uncovering the factors that govern the electronic structure of Ru(II)–polypyridyl complexes is critical in designing new compounds for desired photochemical reactions, and strategies to tune excited states for ligand dissociation and 1O2 production are discussed herein. The generally accepted mechanism for photoinduced ligand dissociation proposes that population of the dissociative triplet ligand field (3LF) state proceeds through thermal population from the vibrationally cooled triplet metal-to-ligand charge transfer (3MLCT) state; however, temperature-dependent emission spectroscopy provides varied activation energies using the emission and ligand exchange quantum yields for [Ru(bpy)2(L)2]2+ (bpy = 2,2′-bipyridine; L = CH3CN or py). This suggests that population of the 3LF state proceeds from the vibrationally excited 3MLCT state. Because the quantum yield of ligand dissociation for nitriles is much more efficient than that for py, steric bulk was introduced into the ligand set to distort the pseudo-octahedral geometry and lower the energy of the 3LF state. The py dissociation quantum yield with 500 nm irradiation in a series of [Ru(tpy)(NN)(py)]2+ complexes (tpy = 2,2′:6′,2″-terpyridine; NN = bpy, 6,6′-dimethyl-2,2′-bipyridine (Me2bpy), 2,2′-biquinoline (biq)) increases by 2–3 orders of magnitude with the sterically bulky Me2bpy and biq ligands relative to bpy. Ultrafast transient absorption spectroscopy reveals population of the 3LF state within 3–7 ps when NN is bulky, and density functional theory calculations support stabilized 3LF states. Dual activity via ligand dissociation and 1O2 production can be achieved by careful selection of the ligand set to tune the excited-state dynamics. Incorporation of an extended π system in Ru(II) complexes such as [Ru(bpy)(dppn)(CH3CN)2]2+ (dppn = benzo[i]dipyrido[3,2-a:2′,3′-c]phenazine) and [Ru(tpy)(Me2dppn)(py)]2+ (Me2dppn = 3,6-dimethylbenzo[i]dipyrido[3,2-a:2′,3�

Discrete finite nilpotent Lie analogs: New models for unified gauge field theory

International Nuclear Information System (INIS)

Kornacker, K.

1978-01-01

To each finite dimensional real Lie algebra with integer structure constants there corresponds a countable family of discrete finite nilpotent Lie analogs. Each finite Lie analog maps exponentially onto a finite unipotent group G, and is isomorphic to the Lie algebra of G. Reformulation of quantum field theory in discrete finite form, utilizing nilpotent Lie analogs, should elminate all divergence problems even though some non-Abelian gauge symmetry may not be spontaneously broken. Preliminary results in the new finite representation theory indicate that a natural hierarchy of spontaneously broken symmetries can arise from a single unbroken non-Abelian gauge symmetry, and suggest the possibility of a new unified group theoretic interpretation for hadron colors and flavors

The applications of a higher-dimensional Lie algebra and its decomposed subalgebras.

Science.gov (United States)

Yu, Zhang; Zhang, Yufeng

2009-01-15

With the help of invertible linear transformations and the known Lie algebras, a higher-dimensional 6 x 6 matrix Lie algebra smu(6) is constructed. It follows a type of new loop algebra is presented. By using a (2 + 1)-dimensional partial-differential equation hierarchy we obtain the integrable coupling of the (2 + 1)-dimensional KN integrable hierarchy, then its corresponding Hamiltonian structure is worked out by employing the quadratic-form identity. Furthermore, a higher-dimensional Lie algebra denoted by E, is given by decomposing the Lie algebra smu(6), then a discrete lattice integrable coupling system is produced. A remarkable feature of the Lie algebras smu(6) and E is used to directly construct integrable couplings.

The vacuum preserving Lie algebra of a classical W-algebra

International Nuclear Information System (INIS)

Feher, L.; Tsutsui, I.

1993-07-01

We simplify and generalize an argument due to Bowcock and Watts showing that one can associate a finite Lie algebra (the 'classical vacuum preserving algebra') containing the Moebius sl(2) subalgebra to any classical W-algebra. Our construction is based on a kinematical analysis of the Poisson brackets of quasi-fields. In the case of the W S G -subalgebra S of a simple Lie algebra G, we exhibit a natural isomorphism between this finite Lie algebra and G whereby the Moebius sl(2) is identified with S. (orig.)

The role of executive functions and theory of mind in children's prosocial lie-telling.

Science.gov (United States)

Williams, Shanna; Moore, Kelsey; Crossman, Angela M; Talwar, Victoria

2016-01-01

Children's prosocial lying was examined in relation to executive functioning skills and theory of mind development. Prosocial lying was observed using a disappointing gift paradigm. Of the 79 children (ages 6-12 years) who completed the disappointing gift paradigm, 47 (59.5%) told a prosocial lie to a research assistant about liking their prize. In addition, of those children who told prosocial lies, 25 (53.2%) maintained semantic leakage control during follow-up questioning, thereby demonstrating advanced lie-telling skills. When executive functioning was examined, children who told prosocial lies were found to have significantly higher performance on measures of working memory and inhibitory control. In addition, children who lied and maintained semantic leakage control also displayed more advanced theory of mind understanding. Although children's age was not a predictor of lie-telling behavior (i.e., truthful vs. lie-teller), age was a significant predictor of semantic leakage control, with older children being more likely to maintain their lies during follow-up questioning. Copyright © 2015 Elsevier Inc. All rights reserved.

A Ferrocene-Based Catecholamide Ligand: the Consequences of Ligand Swivel for Directed Supramolecular Self-Assembly

Energy Technology Data Exchange (ETDEWEB)

Mugridge, Jeffrey; Fiedler, Dorothea; Raymond, Kenneth

2010-02-04

A ferrocene-based biscatecholamide ligand was prepared and investigated for the formation of metal-ligand supramolecular assemblies with different metals. Reaction with Ge(IV) resulted in the formation of a variety of Ge{sub n}L{sub m} coordination complexes, including [Ge{sub 2}L{sub 3}]{sup 4-} and [Ge{sub 2}L{sub 2}({mu}-OMe){sub 2}]{sup 2-}. The ligand's ability to swivel about the ferrocenyl linker and adopt different conformations accounts for formation of many different Ge{sub n}L{sub m} species. This study demonstrates why conformational ligand rigidity is essential in the rational design and directed self-assembly of supramolecular complexes.

Crystal structure of a samarium(III nitrate chain cross-linked by a bis-carbamoylmethylphosphine oxide ligand

Directory of Open Access Journals (Sweden)

Julie A. Stoscup

2014-10-01

Full Text Available In the title compound poly[aquabis(μ-nitrato-κ4O,O′:O,O′′tetrakis(nitrato-κ2O,O′{μ4-tetraethyl [(ethane-1,2-diylbis(azanediylbis(2-oxoethane-2,1-diyl]diphosphonate-κ2O,O′}disamarium(III], [Sm2(NO36(C14H30N2O8P2(H2O]n, a 12-coordinate SmIII and a nine-coordinate SmIII cation are alternately linked via shared bis-bidentate nitrate anions into a corrugated chain extending parallel to the a axis. The nine-coordinate SmIII atom of this chain is also chelated by a bidentate, yet flexible, carbamoylmethylphoshine oxide (CMPO ligand and bears one water molecule. This water molecule is hydrogen bonded to nitrate groups bonded to the 12-coordinate SmIII cation. The CMPO ligand, which lies about an inversion center, links neighboring chains along the c axis, forming sheets parallel to the ac plane. Hydrogen bonds between the amide NH group and metal-bound nitrate anions are also present in these sheets. The sheets are packed along the b axis through only van der Waals interactions.

Macrocyclic G-quadruplex ligands

DEFF Research Database (Denmark)

Nielsen, M C; Ulven, Trond

2010-01-01

are macrocyclic structures which have been modeled after the natural product telomestatin or from porphyrin-based ligands discovered in the late 1990s. These two structural classes of G-quadruplex ligands are reviewed here with special attention to selectivity and structure-activity relationships, and with focus...

Natural bond orbital analysis of molecular interactions: Theoretical study of W(CO)5 complexes with E(PH3)2 and NHEMe ligands (E=C, Si, Ge, Sn, Pb)

International Nuclear Information System (INIS)

Nguyen Thi Ai Nhung; Huynh Thi Phuong Loan; Duong Tuan Quang; Pham Van Tat

2014-01-01

The complexes with ligands carbodiphosphorane-analogues (called tetrylones) [(CO) 5 W-{E(PH 3 ) 2 }] (W5-EP 2 ) and N-heterocyclic carbene-analogues (called tetrylenes) [(CO) 5 W-{NHE Me }] (W5-NHE Me ) when E=C-Pb have been studied using natural bond orbital (NBO) method. The NBO analysis provides a consistent picture of the chemical bonding is two entire families of transition metal complexes of tetrylone and tetrylene ligands in term of donor-acceptor interactions, showing the correlation of these interactions with Wiberg bond indies (WBI), natural partial charges, and the energetically highest lying occupied molecular orbitals for σ and π orbitals of free ligands E(PH 3 ) 2 and NHE Me . Analysis of the bonding situation reveals that in E(PH 3 ) 2 and NHE Me ligands, the energy level of the π orbital rises, whereas that of the σ orbital decreases as atom E becomes heavier. The complexes with head-on-bonded ligands have (CO) 5 W←E donation which comes from the σ-lone-pair orbital of E(PH 3 ) 2 and NHE Me where E=C for tetrylones and E=C, Si, Ge for tetrylenes, whereas the (CO) 5 W←E donation in the side-on bonded complexes when E becomes heavier arises from the π-lone-pair orbital of E(PH 3 ) 2 and NHE Me ligands which is the HOMO of the free ligands. This makes the heavier adducts of tetrylones and tetrylenes become stronger donors than the lighter systems. The NBO analysis suggests that the E(PH 3 ) 2 ligands are strong σ-donors and strong π-acceptors while the NHE Me ligands are strong σ-donors and weak π-acceptors. This is possible for tetrylones that have two lone-pair orbitals available for donation, whereas the tetrylenes have only one lone-pair orbital available for donation. (author)

On framed simple Lie groups

OpenAIRE

MINAMI, Haruo

2016-01-01

For a compact simple Lie group $G$, we show that the element $[G, \\mathcal{L}] \\in \\pi^S_*(S^0)$ represented by the pair $(G, \\mathcal{L})$ is zero, where $\\mathcal{L}$ denotes the left invariant framing of $G$. The proof relies on the method of E. Ossa [Topology, 21 (1982), 315–323].

An introduction to Lie groups and the geometry of homogeneous spaces

CERN Document Server

Arvanitoyeorgos, Andreas

2003-01-01

It is remarkable that so much about Lie groups could be packed into this small book. But after reading it, students will be well-prepared to continue with more advanced, graduate-level topics in differential geometry or the theory of Lie groups. The theory of Lie groups involves many areas of mathematics. In this book, Arvanitoyeorgos outlines enough of the prerequisites to get the reader started. He then chooses a path through this rich and diverse theory that aims for an understanding of the geometry of Lie groups and homogeneous spaces. In this way, he avoids the extra detail needed for a thorough discussion of other topics. Lie groups and homogeneous spaces are especially useful to study in geometry, as they provide excellent examples where quantities (such as curvature) are easier to compute. A good understanding of them provides lasting intuition, especially in differential geometry. The book is suitable for advanced undergraduates, graduate students, and research mathematicians interested in differenti...

Trigonometric solutions of triangle equations. Simple Lie superalgebras

International Nuclear Information System (INIS)

Bazhanov, V.V.; Shadrikov, A.G.

1988-01-01

Trigonometric solutions of the graded triangle equation are constructed for the fundamental representations of all simple (nonexceptional) Lie superalgebras with nondegenerate metric. In Sec. 1, we introduce the concept of Z 2 graded spaces and give the basic definitions. In Sec. 2, we determine fundamental representations of the Lie superalgebras sl(mn) and osp(2rs) and give explicit realizations of the Coxeter automorphisms. In secs. 3 and 4, we give the trigonometric solutions of the graded triangle equation (quantum R matrices)

Multiplication: From Thales to Lie1

Indian Academy of Sciences (India)

Addition. To describe the geometric constructions of addition, as ..... general, we could apply the implicit function theorem of calculus to solve locally the defining ... and whose multiplication and inverse are analytic maps, is called a Lie group.

Conformational diversity of flexible ligand in metal-organic frameworks controlled by size-matching mixed ligands

International Nuclear Information System (INIS)

Hua, Xiu-Ni; Qin, Lan; Yan, Xiao-Zhi; Yu, Lei; Xie, Yi-Xin; Han, Lei

2015-01-01

Hydrothermal reactions of N-auxiliary flexible exo-bidentate ligand 1,3-bis(4-pyridyl)propane (bpp) and carboxylates ligands naphthalene-2,6-dicarboxylic acid (2,6-H_2ndc) or 4,4′-(hydroxymethylene)dibenzoic acid (H_2hmdb), in the presence of cadmium(II) salts have given rise to two novel metal-organic frameworks based on flexible ligands (FL-MOFs), namely, [Cd_2(2,6-ndc)_2(bpp)(DMF)]·2DMF (1) and [Cd_3(hmdb)_3(bpp)]·2DMF·2EtOH (2) (DMF=N,N-Dimethylformamide). Single-crystal X-ray diffraction analyses revealed that compound 1 exhibits a three-dimensional self-penetrating 6-connected framework based on dinuclear cluster second building unit. Compound 2 displays an infinite three-dimensional ‘Lucky Clover’ shape (2,10)-connected network based on the trinuclear cluster and V-shaped organic linkers. The flexible bpp ligand displays different conformations in 1 and 2, which are successfully controlled by size-matching mixed ligands during the self-assembly process. - Graphical abstract: Compound 1 exhibits a 3D self-penetrating 6-connected framework based on dinuclear cluster, and 2 displays an infinite 3D ‘Lucky Clover’ shape (2,10)-connected network based on the trinuclear cluster. The flexible 1,3-bis(4-pyridyl)propane ligand displays different conformations in 1 and 2, which successfully controlled by size-matching mixed ligands during the self-assembly process.

Conformational diversity of flexible ligand in metal-organic frameworks controlled by size-matching mixed ligands

Energy Technology Data Exchange (ETDEWEB)

Hua, Xiu-Ni; Qin, Lan; Yan, Xiao-Zhi; Yu, Lei; Xie, Yi-Xin; Han, Lei, E-mail: hanlei@nbu.edu.cn

2015-12-15

Hydrothermal reactions of N-auxiliary flexible exo-bidentate ligand 1,3-bis(4-pyridyl)propane (bpp) and carboxylates ligands naphthalene-2,6-dicarboxylic acid (2,6-H{sub 2}ndc) or 4,4′-(hydroxymethylene)dibenzoic acid (H{sub 2}hmdb), in the presence of cadmium(II) salts have given rise to two novel metal-organic frameworks based on flexible ligands (FL-MOFs), namely, [Cd{sub 2}(2,6-ndc){sub 2}(bpp)(DMF)]·2DMF (1) and [Cd{sub 3}(hmdb){sub 3}(bpp)]·2DMF·2EtOH (2) (DMF=N,N-Dimethylformamide). Single-crystal X-ray diffraction analyses revealed that compound 1 exhibits a three-dimensional self-penetrating 6-connected framework based on dinuclear cluster second building unit. Compound 2 displays an infinite three-dimensional ‘Lucky Clover’ shape (2,10)-connected network based on the trinuclear cluster and V-shaped organic linkers. The flexible bpp ligand displays different conformations in 1 and 2, which are successfully controlled by size-matching mixed ligands during the self-assembly process. - Graphical abstract: Compound 1 exhibits a 3D self-penetrating 6-connected framework based on dinuclear cluster, and 2 displays an infinite 3D ‘Lucky Clover’ shape (2,10)-connected network based on the trinuclear cluster. The flexible 1,3-bis(4-pyridyl)propane ligand displays different conformations in 1 and 2, which successfully controlled by size-matching mixed ligands during the self-assembly process.

Counting Semisimple Orbits of Finite Lie Algebras by Genus

OpenAIRE

Fulman, Jason

1999-01-01

The adjoint action of a finite group of Lie type on its Lie algebra is studied. A simple formula is conjectured for the number of split semisimple orbits of a given genus. This conjecture is proved for type A, and partial results are obtained for other types. For type A a probabilistic interpretation is given in terms of card shuffling.

Classification of filiform Lie algebras up to dimension 7 over finite fields

OpenAIRE

Falcón Ganfornina, Óscar Jesús; Falcón Ganfornina, Raúl Manuel; Núñez Valdés, Juan; Pacheco Martínez, Ana María; Villar Liñán, María Trinidad

2016-01-01

This paper tries to develop a recent research which consists in using Discrete Mathematics as a tool in the study of the problem of the classification of Lie algebras in general, dealing in this case with filiform Lie algebras up to dimension 7 over finite fields. The idea lies in the representation of each Lie algebra by a certain type of graphs. Then, some properties on Graph Theory make easier to classify the algebras. As main results, we find out that there exist, up to isomor...

The applications of a higher-dimensional Lie algebra and its decomposed subalgebras

International Nuclear Information System (INIS)

Yu Zhang; Zhang Yufeng

2009-01-01

With the help of invertible linear transformations and the known Lie algebras, a higher-dimensional 6 x 6 matrix Lie algebra sμ(6) is constructed. It follows a type of new loop algebra is presented. By using a (2 + 1)-dimensional partial-differential equation hierarchy we obtain the integrable coupling of the (2 + 1)-dimensional KN integrable hierarchy, then its corresponding Hamiltonian structure is worked out by employing the quadratic-form identity. Furthermore, a higher-dimensional Lie algebra denoted by E, is given by decomposing the Lie algebra sμ(6), then a discrete lattice integrable coupling system is produced. A remarkable feature of the Lie algebras sμ(6) and E is used to directly construct integrable couplings

The applications of a higher-dimensional Lie algebra and its decomposed subalgebras

Science.gov (United States)

Yu, Zhang; Zhang, Yufeng

2009-01-01

With the help of invertible linear transformations and the known Lie algebras, a higher-dimensional 6 × 6 matrix Lie algebra sμ(6) is constructed. It follows a type of new loop algebra is presented. By using a (2 + 1)-dimensional partial-differential equation hierarchy we obtain the integrable coupling of the (2 + 1)-dimensional KN integrable hierarchy, then its corresponding Hamiltonian structure is worked out by employing the quadratic-form identity. Furthermore, a higher-dimensional Lie algebra denoted by E, is given by decomposing the Lie algebra sμ(6), then a discrete lattice integrable coupling system is produced. A remarkable feature of the Lie algebras sμ(6) and E is used to directly construct integrable couplings. PMID:20084092

Lie algebras under constraints and nonbijective canonical transformations

International Nuclear Information System (INIS)

Kibler, M.; Winternitz, P.

1987-10-01

The concept of a Lie algebra under constraints is developed in connection with the theory of nonbijective canonical transformations. A finite dimensional vector space M, carrying a faithful linear representation of a Lie algebra L, is mapped into a lower dimensional space antiM in such a maner that a subalgebra L 0 of L is mapped into D(L 0 ) = 0. The Lie algebra L under the constraint D(L 0 ) = 0 is the largest subalgebra L 1 of L that can be represented faithfully on antiM. If L 0 is semi-simple, then L 1 is shown to be the centraliser cent L L 0 . If L is semi-simple and L 0 is an one-dimensional diagonal subalgebra of a Cartan subalgebra of L, then L 1 is shown to be the factor algebra cent L L 0 /L 0 . The latter two results are applied to nonbijective canonical transformations generalizing the Kustaanheimo-Stiefel transformation

The Influence of Lying Body Position on Handwriting.

Science.gov (United States)

Dziedzic, Tomasz

2016-01-01

Although the problem of handwriting variability due to lying body position has practical significance, particularly for last will cases, it has not been sufficiently studied. The presented experiment aimed to recognize how such posture may influence handwriting features. Samples of text and signatures were collected from 50 healthy individuals, aged 23-58, produced in three postures: typical sitting position (SP) and two different lying positions (LP1 & LP2). Using the SP sample of each individual as a specimen, eleven characteristics in LP1 and LP2 samples were evaluated as similar or different. Nine other features were measured with a specialized software, and their conformity was tested with Student's t-test. Although none of the characteristics differed significantly in most cases, variation occurred in pen pressure, margins, baselines, and heights of letters. Additionally, a series of blind tests revealed that lying position of the individuals did not hinder the possibility to identify their writings. © 2015 American Academy of Forensic Sciences.

Predictors of children's prosocial lie-telling: Motivation, socialization variables, and moral understanding.

Science.gov (United States)

Popliger, Mina; Talwar, Victoria; Crossman, Angela

2011-11-01

Children tell prosocial lies for self- and other-oriented reasons. However, it is unclear how motivational and socialization factors affect their lying. Furthermore, it is unclear whether children's moral understanding and evaluations of prosocial lie scenarios (including perceptions of vignette characters' feelings) predict their actual prosocial behaviors. These were explored in two studies. In Study 1, 72 children (36 second graders and 36 fourth graders) participated in a disappointing gift paradigm in either a high-cost condition (lost a good gift for a disappointing one) or a low-cost condition (received a disappointing gift). More children lied in the low-cost condition (94%) than in the high-cost condition (72%), with no age difference. In Study 2, 117 children (42 preschoolers, 41 early elementary school age, and 34 late elementary school age) participated in either a high- or low-cost disappointing gift paradigm and responded to prosocial vignette scenarios. Parents reported on their parenting practices and family emotional expressivity. Again, more children lied in the low-cost condition (68%) than in the high-cost condition (40%); however, there was an age effect among children in the high-cost condition. Preschoolers were less likely than older children to lie when there was a high personal cost. In addition, compared with truth-tellers, prosocial liars had parents who were more authoritative but expressed less positive emotion within the family. Finally, there was an interaction between children's prosocial lie-telling behavior and their evaluations of the protagonist's and recipient's feelings. Findings contribute to understanding the trajectory of children's prosocial lie-telling, their reasons for telling such lies, and their knowledge about interpersonal communication. Copyright © 2011 Elsevier Inc. All rights reserved.

A General Ligand Design for Gold Catalysis allowing Ligand-Directed Anti Nucleophilic Attack of Alkynes

Science.gov (United States)

Wang, Yanzhao; Wang, Zhixun; Li, Yuxue; Wu, Gongde; Cao, Zheng; Zhang, Liming

2014-01-01

Most homogenous gold catalyses demand ≥0.5 mol % catalyst loading. Due to the high cost of gold, these reactions are unlikely to be applicable in medium or large scale applications. Here we disclose a novel ligand design based on the privileged biphenyl-2-phosphine framework that offers a potentially general approach to dramatically lowering catalyst loading. In this design, an amide group at the 3’ position of the ligand framework directs and promotes nucleophilic attack at the ligand gold complex-activated alkyne, which is unprecedented in homogeneous gold catalysis considering the spatial challenge of using ligand to reach antiapproaching nucleophile in a linear P-Au-alkyne centroid structure. With such a ligand, the gold(I) complex becomes highly efficient in catalyzing acid addition to alkynes, with a turnover number up to 99,000. Density functional theory calculations support the role of the amide moiety in directing the attack of carboxylic acid via hydrogen bonding. PMID:24704803

Secondary ligand-directed assembly of Co(II) coordination polymers based on a pyridine carboxylate ligand

International Nuclear Information System (INIS)

Cao, Ke-Li; Zhang, Yi-Ping; Cai, Yi-Ni; Xu, Xiao-Wei; Feng, Yun-Long

2014-01-01

To investigate the influence of hydrogen bonds and secondary ligands on the structures and properties of the resulting frameworks, five new Co(II) compounds have been synthesized by the reactions of Co(II) salts and 3,5-bis(pyridin-4-ylmethoxy)benzoic acid (HL) with four rationally selected dicarboxylic acid ligands. Without secondary ligand, we got one compound [CoL 2 (H 2 O) 2 ] n ·2nH 2 O (1), which possesses a 1D chain structure. In the presence of ancillary ligands, namely, 1,3-adamantanedicarboxylic acid (H 2 adbc), terephthalic acid (H 2 tpa), thiophene-2,5-dicarboxylic acid (H 2 tdc) and 1,4-benzenedithioacetic acid (H 2 bdtc), four 3D structures [Co 2 L 2 (adbc)] n ·nH 2 O (2), [Co 2 L 2 (tpa)] n (3), [Co 2 L 2 (tdc)] n (4), [Co 2 L 2 (bdtc)(H 2 O)] n (5) were obtained, respectively. It can be observed from the architectures of 1–5 that hydrogen bonds and secondary ligands both have great effects on the spatial connective fashions, resulting in the formation of various dimensional compounds. The XRPD, TGA data of title polymers and the magnetic properties for 2 and 5 have also been investigated. - Graphical abstract: The structural differences show that the ancillary ligands have great effects on the spatial connective fashions, resulting in the formation of various dimensional compounds. - Highlights: • Five new Co(II) coordination polymers have been synthesized by solvothermal reactions based on 3,5-bis(pyridin-4-ylmethoxy)benzoic acid (HL). • The long-flexible ligand (HL) is a good candidate to produce interpenetrating architectures. • The secondary dicarboxylic acid ligands play important roles in the spatial connective fashions and the formation of various dimensional compounds. • The magnetism studies show that both 2 and 5 exhibit antiferromagnetic interactions

Cartan Connections and Lie Algebroids

Directory of Open Access Journals (Sweden)

Michael Crampin

2009-06-01

Full Text Available This paper is a study of the relationship between two constructions associated with Cartan geometries, both of which involve Lie algebroids: the Cartan algebroid, due to [Blaom A.D., Trans. Amer. Math. Soc. 358 (2006, 3651–3671], and tractor calculus [Cap A., Gover A.R., Trans. Amer. Math. Soc. 354 (2001, 1511–1548].

Lies that feel honest: Dissociating between incentive and deviance processing when evaluating dishonesty.

Science.gov (United States)

Lelieveld, Gert-Jan; Shalvi, Shaul; Crone, Eveline A

2016-05-01

This study investigated neural responses to evaluations of lies made by others. Participants learned about other individuals who were instructed to privately roll a die twice and report the outcome of the first roll to determine their pay (with higher rolls leading to higher pay). Participants evaluated three types of outcomes: honest reports, justifiable lies (reporting the second outcome instead of the first), or unjustifiable lies (reporting a different outcome than both die rolls). Evaluating lies relative to honest reports was associated with increased activation in the anterior cingulate cortex (ACC), insula and lateral prefrontal cortex. Moreover, justifiable lies were associated with even stronger activity in the dorsal ACC and dorsolateral prefrontal cortex compared to unjustifiable lies. These activities were more pronounced for justifiable lies where the deviance from the real outcome was larger. Together, these findings have implications for understanding how humans judge misconduct behavior of others. Copyright © 2016 Elsevier B.V. All rights reserved.

Lie Algebraic Treatment of Linear and Nonlinear Beam Dynamics

Energy Technology Data Exchange (ETDEWEB)

Alex J. Dragt; Filippo Neri; Govindan Rangarajan; David Douglas; Liam M. Healy; Robert D. Ryne

1988-12-01

The purpose of this paper is to present a summary of new methods, employing Lie algebraic tools, for characterizing beam dynamics in charged-particle optical systems. These methods are applicable to accelerator design, charged-particle beam transport, electron microscopes, and also light optics. The new methods represent the action of each separate element of a compound optical system, including all departures from paraxial optics, by a certain operator. The operators for the various elements can then be concatenated, following well-defined rules, to obtain a resultant operator that characterizes the entire system. This paper deals mostly with accelerator design and charged-particle beam transport. The application of Lie algebraic methods to light optics and electron microscopes is described elsewhere (1, see also 44). To keep its scope within reasonable bounds, they restrict their treatment of accelerator design and charged-particle beam transport primarily to the use of Lie algebraic methods for the description of particle orbits in terms of transfer maps. There are other Lie algebraic or related approaches to accelerator problems that the reader may find of interest (2). For a general discussion of linear and nonlinear problems in accelerator physics see (3).

A cohomological characterization of Leibniz central extensions of Lie algebras

International Nuclear Information System (INIS)

Hu Naihong; Pei Yufeng; Liu Dong

2006-12-01

Motivated by Pirashvili's spectral sequences on a Leibniz algebra, some notions such as invariant symmetric bilinear forms, dual space derivations and the Cartan-Koszul homomorphism are connected together to give a description of the second Leibniz cohomology groups with trivial coefficients of Lie algebras (as Leibniz objects), which leads to a concise approach to determining one-dimensional Leibniz central extensions of Lie algebras. As applications, we contain the discussions for some interesting classes of infinite-dimensional Lie algebras. In particular, our results include the cohomological version of Gao's main Theorem for Kac-Moody algebras and answer a question. (author)

A program for constructing finitely presented Lie algebras and superalgebras

International Nuclear Information System (INIS)

Gerdt, V.P.; Kornyak, V.V.

1997-01-01

The purpose of this paper is to describe a C program FPLSA for investigating finitely presented Lie algebras and superalgebras. The underlying algorithm is based on constructing the complete set of relations called also standard basis or Groebner basis of ideal of free Lie (super) algebra generated by the input set of relations. The program may be used, in particular, to compute the Lie (super)algebra basis elements and its structure constants, to classify the finitely presented algebras depending on the values of parameters in the relations, and to construct the Hilbert series. These problems are illustrated by examples. (orig.)

Deceptive Intentions: Can Cues to Deception Be Measured before a Lie Is Even Stated?

Directory of Open Access Journals (Sweden)

Sabine Ströfer

Full Text Available Can deceitful intentions be discriminated from truthful ones? Previous work consistently demonstrated that deceiving others is accompanied by nervousness/stress and cognitive load. Both are related to increased sympathetic nervous system (SNS activity. We hypothesized that SNS activity already rises during intentions to lie and, consequently, cues to deception can be detected before stating an actual lie. In two experiments, controlling for prospective memory, we monitored SNS activity during lying, truth telling, and truth telling with the aim of lying at a later instance. Electrodermal activity (EDA was used as an indicator of SNS. EDA was highest during lying, and compared to the truth condition, EDA was also raised during the intention to deceive. Moreover, the switch from truth telling toward lying in the intention condition evoked higher EDA than switching toward non-deception related tasks in the lie or truth condition. These results provide first empirical evidence that increased SNS activity related to deception can be monitored before a lie is stated. This implies that cues to deception are already present during the mere intention to lie.

Auxiliary representations of Lie algebras and the BRST constructions

International Nuclear Information System (INIS)

Burdik, C.; Pashnev, A.I.; Tsulaya, M.M.

2000-01-01

The method of construction of auxiliary representations for a given Lie algebra is discussed in the framework of the BRST approach. The corresponding BRST charge turns out to be nonhermitian. This problem is solved by the introduction of the additional kernel operator in the definition of the scalar product in the Fock space. The existence of the kernel operator is proved for any Lie algebra

Specific ability of sulfur-ligands on removal of 203Hg-labeled organomercury from hemoglobin in comparison with nitrogen-ligands

International Nuclear Information System (INIS)

Hojo, Yasuji; Sugiura, Yukio; Tanaka, Hisashi

1975-01-01

Removal of 203 Hg-labeled organomercurials, bound to sulfhydryl groups of hemoglobin, by various chelating agents was investigated by the use of equilibrium dialysis. Organomercurials employed were chlormerodrin, methylmercury, ethylmercury and phenylmercury compounds. Higher and more specific effects of the sulfur-ligands, such as penicillamine and glutathione, on removal of organomercurial were found as compared with those of the nitrogen-ligands such as EDTA, glycine and polymethylenediamines. Linear correlation was observed between the degree of organomercury elimination from hemoglobin and the stability constant (log K 1 ) of 1:1 organomercury complex in both the sulfur- and nitrogen-ligand systems and at the same value of log K 1 , the elimination-effect of sulfur-ligands was extremely greater than that of the nitrogen-ligands. The relationship between the average percentage of removal and the Taft's polar substituent constant of organic moiety of the metal was also linear among the organomercury compounds other than chlormerodrin. The average removal percentage by sulfur-ligands increased in the order, ethylmercury>methylmercury>phenylmercury, while that of the nitrogen-ligands was not different among the organomercurials investigated. In addition, direct ligand-exchange reaction between hemoglobin-SH and the ligand coordinating-atom (S or N) against organomercurials rather than Ssub(N2) reaction via the ternary complex, hemoglobin-S-RHg-ligand, is postulated. (auth.)

Essays in the history of Lie groups and algebraic groups

CERN Document Server

Borel, Armand

2001-01-01

Lie groups and algebraic groups are important in many major areas of mathematics and mathematical physics. We find them in diverse roles, notably as groups of automorphisms of geometric structures, as symmetries of differential systems, or as basic tools in the theory of automorphic forms. The author looks at their development, highlighting the evolution from the almost purely local theory at the start to the global theory that we know today. Starting from Lie's theory of local analytic transformation groups and early work on Lie algebras, he follows the process of globalization in its two main frameworks: differential geometry and topology on one hand, algebraic geometry on the other. Chapters II to IV are devoted to the former, Chapters V to VIII, to the latter. The essays in the first part of the book survey various proofs of the full reducibility of linear representations of \\mathbf{SL}_2{(\\mathbb{C})}, the contributions of H. Weyl to representations and invariant theory for semisimple Lie groups, and con...

The Lie algebra of the N=2-string

International Nuclear Information System (INIS)

Kugel, K.

2006-01-01

The theory of generalized Kac-Moody algebras is a generalization of the theory of finite dimensional simple Lie algebras. The physical states of some compactified strings give realizations of generalized Kac-Moody algebras. For example the physical states of a bosonic string moving on a 26 dimensional torus form a generalized Kac-Moody algebra and the physical states of a N=1 string moving on a 10 dimensional torus form a generalized Kac-Moody superalgebra. A natural question is whether the physical states of the compactified N=2-string also realize such an algebra. In this thesis we construct the Lie algebra of the compactified N=2-string, study its properties and show that it is not a generalized Kac-Moody algebra. The Fock space of a N=2-string moving on a 4 dimensional torus can be described by a vertex algebra constructed from a rational lattice of signature (8,4). Here 6 coordinates with signature (4,2) come from the matter part and 6 coordinates with signature (4,2) come from the ghost part. The physical states are represented by the cohomology of the BRST-operator. The vertex algebra induces a product on the vector space of physical states that defines the structure of a Lie algebra on this space. This Lie algebra shares many properties with generalized Kac-Moody algebra but we will show that it is not a generalized Kac-Moody algebra. (orig.)

The Lie algebra of the N=2-string

Energy Technology Data Exchange (ETDEWEB)

Kugel, K

2006-07-01

The theory of generalized Kac-Moody algebras is a generalization of the theory of finite dimensional simple Lie algebras. The physical states of some compactified strings give realizations of generalized Kac-Moody algebras. For example the physical states of a bosonic string moving on a 26 dimensional torus form a generalized Kac-Moody algebra and the physical states of a N=1 string moving on a 10 dimensional torus form a generalized Kac-Moody superalgebra. A natural question is whether the physical states of the compactified N=2-string also realize such an algebra. In this thesis we construct the Lie algebra of the compactified N=2-string, study its properties and show that it is not a generalized Kac-Moody algebra. The Fock space of a N=2-string moving on a 4 dimensional torus can be described by a vertex algebra constructed from a rational lattice of signature (8,4). Here 6 coordinates with signature (4,2) come from the matter part and 6 coordinates with signature (4,2) come from the ghost part. The physical states are represented by the cohomology of the BRST-operator. The vertex algebra induces a product on the vector space of physical states that defines the structure of a Lie algebra on this space. This Lie algebra shares many properties with generalized Kac-Moody algebra but we will show that it is not a generalized Kac-Moody algebra. (orig.)

Ligand cluster-based protein network and ePlatton, a multi-target ligand finder.

Science.gov (United States)

Du, Yu; Shi, Tieliu

2016-01-01

Small molecules are information carriers that make cells aware of external changes and couple internal metabolic and signalling pathway systems with each other. In some specific physiological status, natural or artificial molecules are used to interact with selective biological targets to activate or inhibit their functions to achieve expected biological and physiological output. Millions of years of evolution have optimized biological processes and pathways and now the endocrine and immune system cannot work properly without some key small molecules. In the past thousands of years, the human race has managed to find many medicines against diseases by trail-and-error experience. In the recent decades, with the deepening understanding of life and the progress of molecular biology, researchers spare no effort to design molecules targeting one or two key enzymes and receptors related to corresponding diseases. But recent studies in pharmacogenomics have shown that polypharmacology may be necessary for the effects of drugs, which challenge the paradigm, 'one drug, one target, one disease'. Nowadays, cheminformatics and structural biology can help us reasonably take advantage of the polypharmacology to design next-generation promiscuous drugs and drug combination therapies. 234,591 protein-ligand interactions were extracted from ChEMBL. By the 2D structure similarity, 13,769 ligand emerged from 156,151 distinct ligands which were recognized by 1477 proteins. Ligand cluster- and sequence-based protein networks (LCBN, SBN) were constructed, compared and analysed. For assisting compound designing, exploring polypharmacology and finding possible drug combination, we integrated the pathway, disease, drug adverse reaction and the relationship of targets and ligand clusters into the web platform, ePlatton, which is available at http://www.megabionet.org/eplatton. Although there were some disagreements between the LCBN and SBN, communities in both networks were largely the same

Progreso técnico: una aproximación desde la Teoría de Grupos de Transformaciones de Lie || Technical progress: an aproach from Lie Transformation Group Theory

Directory of Open Access Journals (Sweden)

Fedriani Martel, Eugenio M.

2006-06-01

Full Text Available En la presente comunicación explicamos algunas de las herramientas de la Geometría Diferencial y, en concreto, de la Teoría de Lie con las que se trabaja actualmente en Economía. Se indican las condiciones que se exigen a las funciones de producción y la definición de un tipo de progreso técnico denominado de tipo Lie, consistente en exigir las tres propiedades que han de verificar los grupos de Lie. También se expone el uso del operador de Lie en interpretaciones económicas y en la cuantificación del impacto del progreso técnico. Dicho operador permite dar una respuesta a la Controversia Solow-Stigler. Por último, se indican varias aplicaciones de la Teoría de Lie en los estudios económicos, que permiten abrir futuras líneas de investigación,de las que se apuntan algunas. De este modo, nuestro objetivo principal es mostrar el uso, actual y futuro, de la Teoría de Lie en el campo de la Economía.

Immobilisation of ligands by radio-derivatized polymers; Immobilisering av ligander med radioderiverte polymerer

Energy Technology Data Exchange (ETDEWEB)

Varga, J.M.; Fritsch, P.

1995-01-30

The invention relates to radio-derivatized polymers and a method of producing them by contacting non-polymerizable conjugands with radiolysable polymers in the presence of irradiation. The resulting radio-derivatized polymers can be further linked with ligand of organic or inorganic nature to immobilize such ligands. 2 figs., 5 tabs.

Observability of linear control systems on Lie groups

International Nuclear Information System (INIS)

Ayala, V.; Hacibekiroglu, A.K.

1995-01-01

In this paper, we study the observability problem for a linear control system Σ on a Lie group G. The drift vector field of Σ is an infinitesimal automorphism of G and the control vectors are elements in the Lie algebra of G. We establish algebraic conditions to characterize locally and globally observability for Σ. As in the linear case on R n , these conditions are independent of the control vector. We give an algorithm on the co-tangent bundle of G to calculate the equivalence class of the neutral element. (author). 6 refs

Associations between lying behavior and lameness in Canadian Holstein-Friesian cows housed in freestall barns.

Science.gov (United States)

Solano, L; Barkema, H W; Pajor, E A; Mason, S; LeBlanc, S J; Nash, C G R; Haley, D B; Pellerin, D; Rushen, J; de Passillé, A M; Vasseur, E; Orsel, K

2016-03-01

Lying behavior is an important measure of comfort and well-being in dairy cattle, and changes in lying behavior are potential indicators and predictors of lameness. Our objectives were to determine individual and herd-level risk factors associated with measures of lying behavior, and to evaluate whether automated measures of lying behavior can be used to detect lameness. A purposive sample of 40 Holstein cows was selected from each of 141 dairy farms in Alberta, Ontario, and Québec. Lying behavior of 5,135 cows between 10 and 120 d in milk was automatically and continuously recorded using accelerometers over 4 d. Data on factors hypothesized to influence lying behavior were collected, including information on individual cows, management practices, and facility design. Associations between predictor variables and measures of lying behavior were assessed using generalized linear mixed models, including farm and province as random and fixed effects, respectively. Logistic regression models were used to determine whether lying behavior was associated with lameness. At the cow-level, daily lying time increased with increasing days in milk, but this effect interacted with parity; primiparous cows had more frequent but shorter lying bouts in early lactation, changing to mature-cow patterns of lying behavior (fewer and longer lying bouts) in late lactation. In barns with stall curbs >22 cm high, the use of sand or >2 cm of bedding was associated with an increased average daily lying time of 1.44 and 0.06 h/d, respectively. Feed alleys ≥ 350 cm wide or stalls ≥ 114 cm wide were associated with increased daily lying time of 0.39 and 0.33 h/d, respectively, whereas rubber flooring in the feed alley was associated with 0.47 h/d lower average lying time. Lame cows had longer lying times, with fewer, longer, and more variable duration of bouts compared with nonlame cows. In that regard, cows with lying time ≥ 14 h/d, ≤ 5 lying bouts per day, bout duration ≥ 110 min

A Simple PB/LIE Free Energy Function Accurately Predicts the Peptide Binding Specificity of the Tiam1 PDZ Domain.

Science.gov (United States)

Panel, Nicolas; Sun, Young Joo; Fuentes, Ernesto J; Simonson, Thomas

2017-01-01

PDZ domains generally bind short amino acid sequences at the C-terminus of target proteins, and short peptides can be used as inhibitors or model ligands. Here, we used experimental binding assays and molecular dynamics simulations to characterize 51 complexes involving the Tiam1 PDZ domain and to test the performance of a semi-empirical free energy function. The free energy function combined a Poisson-Boltzmann (PB) continuum electrostatic term, a van der Waals interaction energy, and a surface area term. Each term was empirically weighted, giving a Linear Interaction Energy or "PB/LIE" free energy. The model yielded a mean unsigned deviation of 0.43 kcal/mol and a Pearson correlation of 0.64 between experimental and computed free energies, which was superior to a Null model that assumes all complexes have the same affinity. Analyses of the models support several experimental observations that indicate the orientation of the α 2 helix is a critical determinant for peptide specificity. The models were also used to predict binding free energies for nine new variants, corresponding to point mutants of the Syndecan1 and Caspr4 peptides. The predictions did not reveal improved binding; however, they suggest that an unnatural amino acid could be used to increase protease resistance and peptide lifetimes in vivo . The overall performance of the model should allow its use in the design of new PDZ ligands in the future.

2-variable Laguerre matrix polynomials and Lie-algebraic techniques

International Nuclear Information System (INIS)

Khan, Subuhi; Hassan, Nader Ali Makboul

2010-01-01

The authors introduce 2-variable forms of Laguerre and modified Laguerre matrix polynomials and derive their special properties. Further, the representations of the special linear Lie algebra sl(2) and the harmonic oscillator Lie algebra G(0,1) are used to derive certain results involving these polynomials. Furthermore, the generating relations for the ordinary as well as matrix polynomials related to these matrix polynomials are derived as applications.

Reactivity of halide and pseudohalide ligands

International Nuclear Information System (INIS)

Kukushkin, Yu.N.

1987-01-01

Reactivity of halide and pseudohalide (cyanide, azide, thiocyanate, cyanate) ligands tending to form bridge bonds in transition metal (Re, Mo, W) complexes is considered. Complexes where transition metal salts are ligands of other, complex-forming ion, are described. Transformation of innerspheric pseudohalide ligands is an important way of directed synthesis of these metal coordination compounds

Metal-ligand cooperative activation of nitriles by a ruthenium complex with a de-aromatized PNN pincer ligand

NARCIS (Netherlands)

Eijsink, Linda E; Perdriau, Sébastien C P; de Vries, Johannes G; Otten, Edwin

2016-01-01

The pincer complex (PNN)RuH(CO), with a de-aromatized pyridine in the ligand backbone, is shown to react with nitriles in a metal-ligand cooperative manner. This leads to the formation of a series of complexes with new Ru-N(nitrile) and C(ligand)-C(nitrile) bonds. The initial nitrile cycloaddition

Lie sphere transformations and the focal sets of hyper-surfaces

International Nuclear Information System (INIS)

Buyske, S.G.

1988-01-01

Isoparametric hypersurfaces of euclidean or spherical space are those with constant principal curvatures. The image of the hypersurface under a conformal transformation of the ambient space will no longer be isoparametric, but will be Dupin: the principal curvatures will be constant in the principal directions. Dupin hypersurfaces are closely related to taut hypersurfaces, for which almost every distance function is a perfect Morse function (the number of critical points is the minimum for the topology of the hypersurface). A weaker concept is tightness, for which almost every linear height function is required to be a perfect Morse function. Dupin and taut hypersurfaces are preserved not just under conformal, or Moebuius, transformations but also under the more general Lie sphere transformations. Roughly speaking, these are generated by Moebius transformations and parallel transformations. The purpose of this thesis is to study certain taut or Dupin hypersurfaces under Lie sphere transformations including the effect on the focal set. The thesis is divided into four sections. After the introduction, the method of studying hypersurfaces as Lie sphere objects is developed. The third section extends the concepts of tightness and tautness of semi-euclidean space. The final section shows that if a hypersurface is the Lie sphere image of certain standard constructions (tubes, cylinders, and rotations), the resulting family of curvature spheres is taut in the Lie quadric

Lie Group Classifications and Non-differentiable Solutions for Time-Fractional Burgers Equation

International Nuclear Information System (INIS)

Wu Guocheng

2011-01-01

Lie group method provides an efficient tool to solve nonlinear partial differential equations. This paper suggests Lie group method for fractional partial differential equations. A time-fractional Burgers equation is used as an example to illustrate the effectiveness of the Lie group method and some classes of exact solutions are obtained. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

Short communication: Association of lying behavior and subclinical ketosis in transition dairy cows.

Science.gov (United States)

Kaufman, E I; LeBlanc, S J; McBride, B W; Duffield, T F; DeVries, T J

2016-09-01

The objective of this study was to characterize the association of lying behavior and subclinical ketosis (SCK) in transition dairy cows. A total of 339 dairy cows (107 primiparous and 232 multiparous) on 4 commercial dairy farms were monitored for lying behavior and SCK from 14d before calving until 28 d after calving. Lying time, frequency of lying bouts, and average lying bout length were measured using automated data loggers 24h/d. Cows were tested for SCK 1×/wk by taking a blood sample and analyzing for β-hydroxybutyrate; cows with β-hydroxybutyrate ≥1.2mmol/L postpartum were considered to have SCK. Cases of retained placenta, metritis, milk fever, or mastitis during the study period were recorded and cows were categorized into 1 of 4 groups: healthy (HLT) cows had no SCK or any other health problem (n=139); cows treated for at least 1 health issue other than SCK (n=50); SCK (HYK) cows with no other health problems during transition (n=97); or subclinically ketotic plus (HYK+) cows that had SCK and 1 or more other health problems (n=53). Daily lying time was summarized by week and comparisons were made between HLT, HYK, and HYK+, respectively. We found no difference among health categories in lying time, bout frequency, or bout length fromwk -2 towk +4 relative to calving for first-lactation cows. Differences in lying time for multiparous cows were seen inwk +1, when HYK+ cows spent 92±24.0 min/d more time lying down than HLT cows, and duringwk +3 and +4 when HYK cows spent 44±16.7 and 41±18.9 min/d, respectively, more time lying down than HLT cows. Increased odds of HYK+ were found to be associated with higher parity, longer dry period, and greater stall stocking density inwk -1 and longer lying time duringwk +1. When comparing HYK to HLT cows, the same variables were associated with odds of SCK; however, lying time was not retained in the final model. These results suggest that monitoring lying time may contribute to identifying multiparous cows

Influence of social factors on the relation between lie-telling and children's cognitive abilities.

Science.gov (United States)

Talwar, Victoria; Lavoie, Jennifer; Gomez-Garibello, Carlos; Crossman, Angela M

2017-07-01

Lie-telling may be part of a normative developmental process for children. However, little is known about the complex interaction of social and cognitive factors related to this developmental behavior. The current study examined parenting style, maternal exposure to stressors, and children's cognitive abilities in relation to children's antisocial lie-telling behavior in an experimental setting. Children (3-6years, N=157) participated in a modified temptation resistance paradigm to elicit spontaneous lies. Results indicate that high authoritative parenting and high inhibitory control interact to predict a lower propensity to lie, but those who did lie had better semantic leakage control. This suggests that although children's lie-telling may be normative during early development, the relation to children's cognitive abilities can be moderated by responsive parenting behaviors that discourage lying. Copyright © 2017 Elsevier Inc. All rights reserved.

Children's Lies and Their Detection: Implications for Child Witness Testimony

Science.gov (United States)

Talwar, Victoria; Crossman, Angela M.

2012-01-01

The veracity of child witness testimony is central to the justice system where there are serious consequences for the child, the accused, and society. Thus, it is important to examine how children's lie-telling abilities develop and the factors that can influence their truthfulness. The current review examines children's lie-telling ability in…

Towards ligand docking including explicit interface water molecules.

Directory of Open Access Journals (Sweden)

Gordon Lemmon

Full Text Available Small molecule docking predicts the interaction of a small molecule ligand with a protein at atomic-detail accuracy including position and conformation the ligand but also conformational changes of the protein upon ligand binding. While successful in the majority of cases, docking algorithms including RosettaLigand fail in some cases to predict the correct protein/ligand complex structure. In this study we show that simultaneous docking of explicit interface water molecules greatly improves Rosetta's ability to distinguish correct from incorrect ligand poses. This result holds true for both protein-centric water docking wherein waters are located relative to the protein binding site and ligand-centric water docking wherein waters move with the ligand during docking. Protein-centric docking is used to model 99 HIV-1 protease/protease inhibitor structures. We find protease inhibitor placement improving at a ratio of 9:1 when one critical interface water molecule is included in the docking simulation. Ligand-centric docking is applied to 341 structures from the CSAR benchmark of diverse protein/ligand complexes [1]. Across this diverse dataset we see up to 56% recovery of failed docking studies, when waters are included in the docking simulation.

An algorithm for analysis of the structure of finitely presented Lie algebras

Directory of Open Access Journals (Sweden)

Vladimir P. Gerdt

1997-12-01

Full Text Available We consider the following problem: what is the most general Lie algebra satisfying a given set of Lie polynomial equations? The presentation of Lie algebras by a finite set of generators and defining relations is one of the most general mathematical and algorithmic schemes of their analysis. That problem is of great practical importance, covering applications ranging from mathematical physics to combinatorial algebra. Some particular applications are constructionof prolongation algebras in the Wahlquist-Estabrook method for integrability analysis of nonlinear partial differential equations and investigation of Lie algebras arising in different physical models. The finite presentations also indicate a way to q-quantize Lie algebras. To solve this problem, one should perform a large volume of algebraic transformations which is sharply increased with growth of the number of generators and relations. For this reason, in practice one needs to use a computer algebra tool. We describe here an algorithm for constructing the basis of a finitely presented Lie algebra and its commutator table, and its implementation in the C language. Some computer results illustrating our algorithmand its actual implementation are also presented.

Transverse lie in labor: A study from Kaduna, Northern Nigeria ...

African Journals Online (AJOL)

Results: During the period there were 16633 deliveries and 30 women with transversely lying fetuses, giving an incidence of 1 in 554 deliveries. Forty percent of the cases were neglected transverse lies. The para 4 and above group had the highest incidence of 2.69/1000. Northern minorities ethnic group had the highest ...

Homotopy Lie superalgebra in Yang-Mills theory

International Nuclear Information System (INIS)

Zeitlin, Anton M.

2007-01-01

The Yang-Mills equations are formulated in the form of generalized Maurer-Cartan equations, such that the corresponding algebraic operations are shown to satisfy the defining relations of homotopy Lie superalgebra

On Generating Discrete Integrable Systems via Lie Algebras and Commutator Equations

International Nuclear Information System (INIS)

Zhang Yu-Feng; Tam, Honwah

2016-01-01

In the paper, we introduce the Lie algebras and the commutator equations to rewrite the Tu-d scheme for generating discrete integrable systems regularly. By the approach the various loop algebras of the Lie algebra A_1 are defined so that the well-known Toda hierarchy and a novel discrete integrable system are obtained, respectively. A reduction of the later hierarchy is just right the famous Ablowitz–Ladik hierarchy. Finally, via two different enlarging Lie algebras of the Lie algebra A_1, we derive two resulting differential-difference integrable couplings of the Toda hierarchy, of course, they are all various discrete expanding integrable models of the Toda hierarchy. When the introduced spectral matrices are higher degrees, the way presented in the paper is more convenient to generate discrete integrable equations than the Tu-d scheme by using the software Maple. (paper)

Lie groups for pedestrians

CERN Document Server

Lipkin, Harry J

2002-01-01

According to the author of this concise, high-level study, physicists often shy away from group theory, perhaps because they are unsure which parts of the subject belong to the physicist and which belong to the mathematician. However, it is possible for physicists to understand and use many techniques which have a group theoretical basis without necessarily understanding all of group theory. This book is designed to familiarize physicists with those techniques. Specifically, the author aims to show how the well-known methods of angular momentum algebra can be extended to treat other Lie group

Automated decoding of facial expressions reveals marked differences in children when telling antisocial versus prosocial lies.

Science.gov (United States)

Zanette, Sarah; Gao, Xiaoqing; Brunet, Megan; Bartlett, Marian Stewart; Lee, Kang

2016-10-01

The current study used computer vision technology to examine the nonverbal facial expressions of children (6-11years old) telling antisocial and prosocial lies. Children in the antisocial lying group completed a temptation resistance paradigm where they were asked not to peek at a gift being wrapped for them. All children peeked at the gift and subsequently lied about their behavior. Children in the prosocial lying group were given an undesirable gift and asked if they liked it. All children lied about liking the gift. Nonverbal behavior was analyzed using the Computer Expression Recognition Toolbox (CERT), which employs the Facial Action Coding System (FACS), to automatically code children's facial expressions while lying. Using CERT, children's facial expressions during antisocial and prosocial lying were accurately and reliably differentiated significantly above chance-level accuracy. The basic expressions of emotion that distinguished antisocial lies from prosocial lies were joy and contempt. Children expressed joy more in prosocial lying than in antisocial lying. Girls showed more joy and less contempt compared with boys when they told prosocial lies. Boys showed more contempt when they told prosocial lies than when they told antisocial lies. The key action units (AUs) that differentiate children's antisocial and prosocial lies are blink/eye closure, lip pucker, and lip raise on the right side. Together, these findings indicate that children's facial expressions differ while telling antisocial versus prosocial lies. The reliability of CERT in detecting such differences in facial expression suggests the viability of using computer vision technology in deception research. Copyright © 2016 Elsevier Inc. All rights reserved.

Crystallization of bi-functional ligand protein complexes.

Science.gov (United States)

Antoni, Claudia; Vera, Laura; Devel, Laurent; Catalani, Maria Pia; Czarny, Bertrand; Cassar-Lajeunesse, Evelyn; Nuti, Elisa; Rossello, Armando; Dive, Vincent; Stura, Enrico Adriano

2013-06-01

Homodimerization is important in signal transduction and can play a crucial role in many other biological systems. To obtaining structural information for the design of molecules able to control the signalization pathways, the proteins involved will have to be crystallized in complex with ligands that induce dimerization. Bi-functional drugs have been generated by linking two ligands together chemically and the relative crystallizability of complexes with mono-functional and bi-functional ligands has been evaluated. There are problems associated with crystallization with such ligands, but overall, the advantages appear to be greater than the drawbacks. The study involves two matrix metalloproteinases, MMP-12 and MMP-9. Using flexible and rigid linkers we show that it is possible to control the crystal packing and that by changing the ligand-enzyme stoichiometric ratio, one can toggle between having one bi-functional ligand binding to two enzymes and having the same ligand bound to each enzyme. The nature of linker and its point of attachment on the ligand can be varied to aid crystallization, and such variations can also provide valuable structural information about the interactions made by the linker with the protein. We report here the crystallization and structure determination of seven ligand-dimerized complexes. These results suggest that the use of bi-functional drugs can be extended beyond the realm of protein dimerization to include all drug design projects. Copyright © 2013 Elsevier Inc. All rights reserved.

Autocrine signal transmission with extracellular ligand degradation

Science.gov (United States)

Muratov, C B; Posta, F; Shvartsman, S Y

2009-03-01

Traveling waves of cell signaling in epithelial layers orchestrate a number of important processes in developing and adult tissues. These waves can be mediated by positive feedback autocrine loops, a mode of cell signaling where binding of a diffusible extracellular ligand to a cell surface receptor can lead to further ligand release. We formulate and analyze a biophysical model that accounts for ligand-induced ligand release, extracellular ligand diffusion and ligand-receptor interaction. We focus on the case when the main mode for ligand degradation is extracellular and analyze the problem with the sharp threshold positive feedback nonlinearity. We derive expressions that link the speed of propagation and other characteristics of traveling waves to the parameters of the biophysical processes, such as diffusion rates, receptor expression level, etc. Analyzing the derived expressions we found that traveling waves in such systems can exhibit a number of unusual properties, e.g. non-monotonic dependence of the speed of propagation on ligand diffusivity. Our results for the fully developed traveling fronts can be used to analyze wave initiation from localized perturbations, a scenario that frequently arises in the in vitro models of epithelial wound healing, and guide future modeling studies of cell communication in epithelial layers.

Cell-specific targeting by heterobivalent ligands.

Science.gov (United States)

Josan, Jatinder S; Handl, Heather L; Sankaranarayanan, Rajesh; Xu, Liping; Lynch, Ronald M; Vagner, Josef; Mash, Eugene A; Hruby, Victor J; Gillies, Robert J

2011-07-20

Current cancer therapies exploit either differential metabolism or targeting to specific individual gene products that are overexpressed in aberrant cells. The work described herein proposes an alternative approach--to specifically target combinations of cell-surface receptors using heteromultivalent ligands ("receptor combination approach"). As a proof-of-concept that functionally unrelated receptors can be noncovalently cross-linked with high avidity and specificity, a series of heterobivalent ligands (htBVLs) were constructed from analogues of the melanocortin peptide ligand ([Nle(4), dPhe(7)]-α-MSH) and the cholecystokinin peptide ligand (CCK-8). Binding of these ligands to cells expressing the human Melanocortin-4 receptor and the Cholecystokinin-2 receptor was analyzed. The MSH(7) and CCK(6) were tethered with linkers of varying rigidity and length, constructed from natural and/or synthetic building blocks. Modeling data suggest that a linker length of 20-50 Å is needed to simultaneously bind these two different G-protein coupled receptors (GPCRs). These ligands exhibited up to 24-fold enhancement in binding affinity to cells that expressed both (bivalent binding), compared to cells with only one (monovalent binding) of the cognate receptors. The htBVLs had up to 50-fold higher affinity than that of a monomeric CCK ligand, i.e., Ac-CCK(6)-NH(2). Cell-surface targeting of these two cell types with labeled heteromultivalent ligand demonstrated high avidity and specificity, thereby validating the receptor combination approach. This ability to noncovalently cross-link heterologous receptors and target individual cells using a receptor combination approach opens up new possibilities for specific cell targeting in vivo for therapy or imaging.

Cartan determinants, LIE algebra extensions, and the exceptional group series

International Nuclear Information System (INIS)

Capps, R.H.

1986-01-01

In this note the author utilizes the determinant of the generalized Cartan matrix for candidate Dynkin systems for two purposes. The first is to provide an uncomplicated criterion for classifying candidate one-root extensions of diagrams for semisimple Lie algebras. The second is to help determine some important properties of related Lie algebras and their representations

Lie algebras and linear differential equations.

Science.gov (United States)

Brockett, R. W.; Rahimi, A.

1972-01-01

Certain symmetry properties possessed by the solutions of linear differential equations are examined. For this purpose, some basic ideas from the theory of finite dimensional linear systems are used together with the work of Wei and Norman on the use of Lie algebraic methods in differential equation theory.

Combination of activity and lying/standing data for detection of oestrus in cows

DEFF Research Database (Denmark)

Jónsson, Ragnar Ingi; Blanke, Mogens; Poulsen, Niels Kjølstad

2009-01-01

is measured by a sensor attached to the hind leg of the cow. Activity and lying/standing behaviour are modelled as a discrete event system, constructed using automata theory. In an attempt to estimate a biologically relevant lying balance, a lying balance indicator is constructed and is influencing transition...

Lying and executive control: an experimental investigation using ego depletion and goal neglect

NARCIS (Netherlands)

Debey, E.; Verschuere, B.; Crombez, G.

2012-01-01

This study investigated whether lying requires executive control using a reaction-time based lie test. We hypothesized that (1) goal neglect induced by a long response-stimulus interval (RSI; 5-8 s) would make lying harder relative to a short RSI (.2 s) that promoted attentional focus, and (2)

The low-lying collective multipole response of atomic nuclei

Energy Technology Data Exchange (ETDEWEB)

Spieker, Mark; Derya, Vera; Hennig, Andreas; Pickstone, Simon G.; Prill, Sarah; Vielmetter, Vera; Weinert, Michael; Wilhelmy, Julius; Zilges, Andreas [Institute for Nuclear Physics, University of Cologne, Cologne (Germany); Petkov, Pavel [Institute for Nuclear Physics, University of Cologne, Cologne (Germany); INRNE, Bulgarian Academy of Sciences, Sofia (Bulgaria); National Institute for Physics and Nuclear Engineering, Bucharest (Romania)

2016-07-01

We present experimental results on the low-lying multipole response, which were obtained with the recently established DSA-method in Cologne. Nuclear level lifetimes in the sub-ps regime are extracted by means of centroid-shifts utilizing the (p,p{sup '}γ) reaction at the 10 MV FN-Tandem accelerator in Cologne. The scattered protons are coincidently detected with the deexciting γ rays using the SONIC rate at HORUS detector array, which allows for a precise determination of the reaction kinematics. In addition to the pioneering results on octupole and hexadecapole mixed-symmetry states of {sup 96}Ru, this contribution will feature new results on low-lying quadrupole-octupole coupled states and on the low-lying E2 strength of {sup 112,114}Sn, which was recently discussed to be generated due to a quadrupole-type oscillation of the neutron skin against the isospin-saturated core.

Mixed-ligand Pt(II) dithione-dithiolato complexes: influence of the dicyanobenzodithiolato ligand on the second-order NLO properties.

Science.gov (United States)

Espa, Davide; Pilia, Luca; Marchiò, Luciano; Artizzu, Flavia; Serpe, Angela; Mercuri, Maria Laura; Simão, Dulce; Almeida, Manuel; Pizzotti, Maddalena; Tessore, Francesca; Deplano, Paola

2012-03-28

The mixed-ligand dithiolene complex [Pt(Bz(2)pipdt)(dcbdt)] (1) bearing the two ligands Bz(2)pipdt = 1,4-dibenzyl-piperazine-3,2-dithione and dcbdt = dicyanobenzodithiolato, has been synthesized, characterized and studied to evaluate its second-order optical nonlinearity. The dithione/dithiolato character of the two ligands gives rise to an asymmetric distribution of the charge in the molecule. This is reflected by structural data showing that in the C(2)S(2)PtS(2)C(2) dithiolene core the four sulfur atoms define a square-planar coordination environment of the metal where the Pt-S bond distances involving the two ligands are similar, while the C-S bond distances in the C(2)S(2) units exhibit a significant difference in Bz(2)pipdt (dithione) and dcbdt (dithiolato). 1 shows a moderately strong absorption peak in the visible region, which can be related to a HOMO-LUMO transition, where the dcbdt ligand (dithiolato) contributes mostly to the HOMO, and the Bz(2)pipdt one (dithione) mostly to the LUMO. Thus this transition has ligand-to-ligand charge transfer (CT) character with some contribution of the metal and undergoes negative solvatochromism and molecular quadratic optical nonlinearity (μβ(0) = -1296 × 10(-48) esu), which was determined by the EFISH (electric-field-induced second-harmonic generation) technique and compared with the values of similar complexes on varying the dithiolato ligand (mnt = maleonitriledithiolato, dmit = 2-thioxo-1,3-dithiole-4,5-dithiolato). Theoretical calculations help to elucidate the role of the dithiolato ligands in affecting the molecular quadratic optical nonlinearity of these complexes.

Role of ligands in permanganate oxidation of organics.

Science.gov (United States)

Jiang, Jin; Pang, Su-Yan; Ma, Jun

2010-06-01

We previously demonstrated that several ligands such as phosphate, pyrophosphate, EDTA, and humic acid could significantly enhance permanganate oxidation of triclosan (one phenolic biocide), which was explained by the contribution of ligand-stabilized reactive manganese intermediates in situ formed upon permanganate reduction. To further understand the underlying mechanism, we comparatively investigated the influence of ligands on permanganate oxidation of bisphenol A (BPA, one phenolic endocrine-disrupting chemical), carbamazepine (CBZ, a pharmaceutical containing the olefinic group), and methyl p-tolyl sulfoxide (TMSO, a typical oxygen-atom acceptor). Selected ligands exerted oxidation enhancement for BPA but had negligible influence for CBZ and TMSO. This was mainly attributed to the effects of identified Mn(III) complexes, which would otherwise disproportionate spontaneously in the absence of ligands. The one-electron oxidant Mn(III) species exhibited no reactivity toward CBZ and TMSO for which the two-electron oxygen donation may be the primary oxidation mechanism but readily oxidized BPA. The latter case was a function of pH, the complexing ligand, and the molar [Mn(III)]:[ligand] ratio, generally consistent with the patterns of ligand-affected permanganate oxidation. Moreover, the combination of the one-electron reduction of Mn(III) (Mn(III) + e(-) -->Mn(II)) and the Mn(VII)/Mn(II) reaction in excess ligands (Mn(VII) + 4Mn(II) ----> (ligands) 5Mn(III)) suggested a catalytic role of the Mn(III)/Mn(II) pair in permanganate oxidation of some phenolics in the presence of ligands.

Poincare-Birkhoff-Witt theorems and generalized Casimir invariants for some infinite-dimensional Lie groups: II

International Nuclear Information System (INIS)

Ton-That, Tuong

2005-01-01

In a previous paper we gave a generalization of the notion of Casimir invariant differential operators for the infinite-dimensional Lie groups GL ∞ (C) (or equivalently, for its Lie algebra gj ∞ (C)). In this paper we give a generalization of the Casimir invariant differential operators for a class of infinite-dimensional Lie groups (or equivalently, for their Lie algebras) which contains the infinite-dimensional complex classical groups. These infinite-dimensional Lie groups, and their Lie algebras, are inductive limits of finite-dimensional Lie groups, and their Lie algebras, with some additional properties. These groups or their Lie algebras act via the generalized adjoint representations on projective limits of certain chains of vector spaces of universal enveloping algebras. Then the generalized Casimir operators are the invariants of the generalized adjoint representations. In order to be able to explicitly compute the Casimir operators one needs a basis for the universal enveloping algebra of a Lie algebra. The Poincare-Birkhoff-Witt (PBW) theorem gives an explicit construction of such a basis. Thus in the first part of this paper we give a generalization of the PBW theorem for inductive limits of Lie algebras. In the last part of this paper a generalization of the very important theorem in representation theory, namely the Chevalley-Racah theorem, is also discussed

Halogen bond preferences of thiocyanate ligand coordinated to Ru(II) via sulphur atom

Science.gov (United States)

Ding, Xin; Tuikka, Matti; Hirva, Pipsa; Haukka, Matti

2017-09-01

Halogen bonding between [Ru(bpy)(CO)2(S-SCN)2] (bpy = 2,2'-bipyridine), I2 was studied by co-crystallising the metal compound and diiodine from dichloromethane. The only observed crystalline product was found to be [Ru(bpy)(CO)2(S-SCN)2]ṡI2 with only one NCSṡṡṡI2 halogen bond between I2 and the metal coordinated S atom of one of the thiocyanate ligand. The dangling nitrogen atoms were not involved in halogen bonding. However, computational analysis suggests that there are no major energetic differences between the NCSṡṡṡI2 and SCNṡṡṡI2 bonding modes. The reason for the observed NCSṡṡṡI2 mode lies most probably in the more favourable packing effects rather than energetic preferences between NCSṡṡṡI2 and SCNṡṡṡI2 contacts.

Determination of ligand binding modes in weak protein–ligand complexes using sparse NMR data

Energy Technology Data Exchange (ETDEWEB)

Mohanty, Biswaranjan; Williams, Martin L.; Doak, Bradley C.; Vazirani, Mansha; Ilyichova, Olga [Monash University, Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences (Australia); Wang, Geqing [La Trobe University, La Trobe Institute for Molecular Bioscience (Australia); Bermel, Wolfgang [Bruker Biospin GmbH (Germany); Simpson, Jamie S.; Chalmers, David K. [Monash University, Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences (Australia); King, Glenn F. [The University of Queensland, Institute for Molecular Bioscience (Australia); Mobli, Mehdi, E-mail: m.mobli@uq.edu.au [The University of Queensland, Centre for Advanced Imaging (Australia); Scanlon, Martin J., E-mail: martin.scanlon@monash.edu [Monash University, Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences (Australia)

2016-11-15

We describe a general approach to determine the binding pose of small molecules in weakly bound protein–ligand complexes by deriving distance constraints between the ligand and methyl groups from all methyl-containing residues of the protein. We demonstrate that using a single sample, which can be prepared without the use of expensive precursors, it is possible to generate high-resolution data rapidly and obtain the resonance assignments of Ile, Leu, Val, Ala and Thr methyl groups using triple resonance scalar correlation data. The same sample may be used to obtain Met {sup ε}CH{sub 3} assignments using NOESY-based methods, although the superior sensitivity of NOESY using [U-{sup 13}C,{sup 15}N]-labeled protein makes the use of this second sample more efficient. We describe a structural model for a weakly binding ligand bound to its target protein, DsbA, derived from intermolecular methyl-to-ligand nuclear Overhauser enhancements, and demonstrate that the ability to assign all methyl resonances in the spectrum is essential to derive an accurate model of the structure. Once the methyl assignments have been obtained, this approach provides a rapid means to generate structural models for weakly bound protein–ligand complexes. Such weak complexes are often found at the beginning of programs of fragment based drug design and can be challenging to characterize using X-ray crystallography.

Radiation induced ligand loss from cobalt complexes

International Nuclear Information System (INIS)

Funston, A. M.; McFadyen, W.D.; Tregloan, P.A.

2000-01-01

Full text: Due to the rapid nature of ligand dissociation from cobalt(II) complexes the study of the rate of ligand dissociation necessitates the use of a technique such as pulse radiolysis. This allows the rapid reduction of the corresponding cobalt(III) complex by a reducing radical, such as the aquated electron, to form the cobalt(II) complex. However, to date, no systematic study of either the mechanism of reduction or the influence of the electronic structure on the rate of ligand dissociation has been carried out. In order to understand these processes more fully the mechanism of reduction of a range of related cobalt(III) complexes by the aquated electron and the subsequent rate of ligand dissociation from the resulting cobalt(II) complexes is being investigated. It has been found that a number of processes are observed following the initial rapid reaction of the cobalt(III) complex with the aquated electron. Ultimately ligand loss is observed. Depending upon the complex, the initial processes observed may include the formation of coordinated radicals and electron transfer within the complex. For complexes containing aromatic ligands such as 2,2'-bipyridine, 1,10-phenanthroline and dipyrido[3,2-a:2',3'-c]phenazine the formation of a coordinated radical is observed as the initial reduction step. The kinetics of ligand dissociation of these complexes has been determined. The loss of monodentate ligands is fast and has been indistinguishable from the reduction processes when aromatic ligands are also present in the complex. However, for diamine chelates and diimine chelates spectra of the transient species can be resolved

Regulation mechanisms of the FLT3-ligand after irradiation; Mecanismes de regulation du FLT3-ligand apres irradiation

Energy Technology Data Exchange (ETDEWEB)

Prat-Lepesant, M

2005-06-15

The hematopoietic compartment is one of the most severely damaged after chemotherapy, radiotherapy or accidental irradiations. Whatever its origin, the resulting damage to the bone marrow remains difficult to evaluate. Thus, it would be of great interest to get a biological indicator of residual hematopoiesis in order to adapt the treatment to each clinical situation. Recent results indicated that the plasma Flt3 ligand concentration was increased in patients suffering from either acquired or induced aplasia, suggesting that Flt3 ligand might be useful as a biological indicator of bone marrow status. We thus followed in a mouse model as well as in several clinical situations the variations in plasma Flt3 ligand concentration, after either homogeneous or heterogeneous irradiations. These variations were correlated to the number of hematopoietic progenitors and to other parameters such as duration and depth of pancytopenia. The results indicated that the concentration of Flt3 ligand in the blood reflects the bone marrow status, and that the follow-up of plasma Flt3 ligand concentration could give predictive information about the bone marrow function and the duration and severity of pancytopenia and thrombocytopenia. Nevertheless, the clinical use of Flt3 ligand as a biological indicator of bone marrow damage require the knowledge of the mechanisms regulating the variations in plasma Flt3 ligand concentration. We thus developed a study in the mouse model. The results indicated that the variations in plasma Flt3 ligand variations were not solely due to a balance between its production by lymphoid cells and its consumption by hematopoietic cells. Moreover, we showed that T lymphocytes are not the main regulator of plasma Flt3 ligand concentration as previously suggested, and that other cell types, possibly including bone marrow stromal cells, might be strongly implicated. These results also suggest that the Flt3 ligand is a main systemic regulator of hematopoiesis

Synthesis and characterization of mixed ligand chiral nanoclusters

KAUST Repository

Guven, Zekiye P.; Ustbas, Burcin; Harkness, Kellen M.; Coskun, Hikmet; Joshi, Chakra Prasad; Besong, Tabot M.D.; Stellacci, Francesco; Bakr, Osman; Akbulut, Ozge

2016-01-01

Chiral mixed ligand silver nanoclusters were synthesized in the presence of a chiral and an achiral ligand. While the chiral ligand led mostly to the formation of nanoparticles, the presence of the achiral ligand drastically increased the yield of nanoclusters with enhanced chiral properties. © 2016 The Royal Society of Chemistry.

Synthesis and characterization of mixed ligand chiral nanoclusters

KAUST Repository

Guven, Zekiye P.

2016-06-22

Chiral mixed ligand silver nanoclusters were synthesized in the presence of a chiral and an achiral ligand. While the chiral ligand led mostly to the formation of nanoparticles, the presence of the achiral ligand drastically increased the yield of nanoclusters with enhanced chiral properties. © 2016 The Royal Society of Chemistry.

On the geometry of Riemannian manifolds with a Lie structure at infinity

Directory of Open Access Journals (Sweden)

Bernd Ammann

2004-01-01

Full Text Available We study a generalization of the geodesic spray and give conditions for noncomapct manifolds with a Lie structure at infinity to have positive injectivity radius. We also prove that the geometric operators are generated by the given Lie algebra of vector fields. This is the first one in a series of papers devoted to the study of the analysis of geometric differential operators on manifolds with Lie structure at infinity.

Identifying Marine Copper-Binding Ligands in Seawater

Science.gov (United States)

Whitby, H.; Hollibaugh, J. T.; Maldonado, M. T.; Ouchi, S.; van den Berg, S. M.

2016-02-01

Complexation reactions are important because they affect the bioavailability of trace metals such as copper and iron. For example, organic complexation can determine whether copper is a limiting or a toxic micronutrient at natural levels. Copper competes with iron for complexing ligands, and when iron is limiting, copper can also substitute for iron in some metabolic pathways. The speciation of copper can be measured using complexing capacity titrations, which provide the concentration of individual ligand classes (L1, L2 etc.) and the complex stabilities (log K). Using methods recently developed in our laboratory, we show that the ligands within these classes can be measured independently of titrations, thus confirming the titration method and simultaneously identifying the ligands within each class. Thiols were identified as the L1 ligand class and humic compounds as the weaker L2 class in samples from coastal Georgia, USA, collected monthly from April to December. Log K values of the ligand complexes were consistent with values expected for thiols and humic substances. Recent results from culture studies and from samples collected along Line P, a coastal - oceanic transect in the HNLC region of the NE subarctic Pacific, will be presented in comparison to the estuarine results. This comparison will help to broaden our perspective on copper complexation and the ligands responsible, furthering our understanding of ligand sources and life cycles.

The BRST complex and the cohomology of compact lie algebras

International Nuclear Information System (INIS)

Holten, J.W. van

1990-02-01

The authors construct the BRST and anti-BRST operator for a compact Lie algebra which is a direct sum of abelian and simple ideals. Two different inner products are defined on the ghost space and the hermiticity propeties of the ghost and BRST operators with respect to these inner products are discussed. A decomposition theorem for ghost states is derived and the cohomology of the BRST complex is shown to reduce to the standard Lie-algebra cohomology. The authors show that the cohomology classes of the Lie algebra are given by all invariant anti-symmetric tensors and explain how thse can be obtained as zero-modes of an invariant operator in the representation space of the ghosts. Explicit examples are given. (author) 24 refs

Substrate coated with receptor and labelled ligand for assays

International Nuclear Information System (INIS)

1980-01-01

Improvements in the procedures for assaying ligands are described. The assay consists of a polystyrene tube on which receptors are present for both the ligand to be assayed and a radioactively labelled form of the ligand. The receptors on the bottom portion of the tube are also coated with labelled ligands, thus eliminating the necessity for separate addition of the labelled ligand and sample during an assay. Examples of ligands to which this method is applicable include polypeptides, nucleotides, nucleosides and proteins. Specific examples are given in which the ligand to be assayed is digoxin, the labelled form of the ligand is 3-0-succinyl digoxyigenin tyrosine ( 125 I) and the receptor is digoxin antibody. (U.K.)

Single-trial lie detection using a combined fNIRS-polygraph system

Directory of Open Access Journals (Sweden)

M. Raheel eBhutta

2015-06-01

Full Text Available Deception is a human behavior that many people experience in daily life. It involves complex neuronal activities in addition to several physiological changes in the body. A polygraph, which can measure some of the physiological responses from the body, has been widely employed in lie-detection. Many researchers, however, believe that lie detection can become more precise if the neuronal changes that occur in the process of deception can be isolated and measured. In this study, we combine both measures (i.e., physiological and neuronal changes for enhanced lie-detection. Specifically, to investigate the deception-related hemodynamic response, functional near-infrared spectroscopy (fNIRS is applied at the prefrontal cortex besides a commercially available polygraph system. A mock crime scenario with a single-trial stimulus is set up as a deception protocol. The acquired data are classified into true and lie classes based on the fNIRS-based hemoglobin-concentration changes and polygraph-based physiological signal changes. Linear discriminant analysis is utilized as a classifier. The results indicate that the combined fNIRS-polygraph system delivers much higher classification accuracy than that of a singular system. This study demonstrates a plausible solution toward single-trial lie-detection by combining fNIRS and the polygraph.

Statistics on Lie groups: A need to go beyond the pseudo-Riemannian framework

Science.gov (United States)

Miolane, Nina; Pennec, Xavier

2015-01-01

Lie groups appear in many fields from Medical Imaging to Robotics. In Medical Imaging and particularly in Computational Anatomy, an organ's shape is often modeled as the deformation of a reference shape, in other words: as an element of a Lie group. In this framework, if one wants to model the variability of the human anatomy, e.g. in order to help diagnosis of diseases, one needs to perform statistics on Lie groups. A Lie group G is a manifold that carries an additional group structure. Statistics on Riemannian manifolds have been well studied with the pioneer work of Fréchet, Karcher and Kendall [1, 2, 3, 4] followed by others [5, 6, 7, 8, 9]. In order to use such a Riemannian structure for statistics on Lie groups, one needs to define a Riemannian metric that is compatible with the group structure, i.e a bi-invariant metric. However, it is well known that general Lie groups which cannot be decomposed into the direct product of compact and abelian groups do not admit a bi-invariant metric. One may wonder if removing the positivity of the metric, thus asking only for a bi-invariant pseudo-Riemannian metric, would be sufficient for most of the groups used in Computational Anatomy. In this paper, we provide an algorithmic procedure that constructs bi-invariant pseudo-metrics on a given Lie group G. The procedure relies on a classification theorem of Medina and Revoy. However in doing so, we prove that most Lie groups do not admit any bi-invariant (pseudo-) metric. We conclude that the (pseudo-) Riemannian setting is not the richest setting if one wants to perform statistics on Lie groups. One may have to rely on another framework, such as affine connection space.

Stocking density, milking duration, and lying times of lactating cows on Canadian freestall dairy farms.

Science.gov (United States)

Charlton, G L; Haley, D B; Rushen, J; de Passillé, A M

2014-05-01

Lying time is an important measure of cow comfort, and the lying behavior of dairy cattle can now be recorded automatically with the use of accelerometers. To assess the effect that stall stocking density and the time that cows spend away from the home pen being milked has on the lying behavior of Holstein cattle, a total of 111 commercial freestall dairy farms were visited in Canada. Accelerometers were used to automatically record the lying behavior of 40 focal cows per farm. Total duration of lying, lying bout frequency, and the mean duration of lying bouts were calculated. Pen population was the total number of cows in the pen. To calculate stall stocking density (%) the number of cows in the pen and the number of useable stalls were counted and multiplied by 100, and the length × width of the pen was divided by the number of cows in the pen to calculate area/cow (m(2)). Time away from the pen per day was recorded from when the first cow in each pen was taken out of the home pen for milking until the last cow returned to the home pen after milking, and this time was multiplied by daily milking frequency. The median value for lying duration at the farm level was 10.6h/d, with 10.5 lying bouts/d, and a median lying bout duration of 1.2h. Stall stocking density ranged from 52.2 to 160.0%, with very few farms (7%) stocking at greater than 120%. Although stall stocking density was not significantly correlated with lying behavior, the results showed that no farm with stocking density greater that 100% achieved an average herd lying duration of 12h/d or higher, whereas 21.6% of farms with a stocking density of 100% or less did achieve the target lying time of ≥ 12 h/d, as recommended by the Canadian Code of Practice (χ(2)=4.86, degrees of freedom = 1). Area/cow (m(2)) was not correlated with any aspect of lying behavior, but regardless of space per cow, pen population was correlated with daily frequency and duration of lying bouts. As the number of cows in the pen

Toriyeh: the Way of Escaping from Telling Lies to Patients

Directory of Open Access Journals (Sweden)

Ali Reza Alinouri

2015-06-01

Full Text Available Toriyeh means concealing real intention of speech using its parallel and common words so that the listener constructs from speaker's speech a meaning what he/she meant. The purpose of this research is studying jurisprudential dimensions of toriyeh in order to clarify its distinction from lying and related jurisprudential commandments by explanation of the most important discussions about toriyeh. This research was conducted via library method using verses, narratives, jurisprudence sources and decrees by religious authorities. two types of Second type: the speaker`s intention is the outward meaning but the listener misunderstands due to his mental moods. Some of the contemporaries regard the first type as forbidden and they regard the second type to allowable Toriyeh is not equivalent in the meaning with lying and jurists have mentioned narrative-based reasons to prove it. Therefore, in cases of emergency in which man is allowable to tell lie for removing inevitable loss he should use toriyeh as much as possible, and not tell a lie. Of course, toriyeh in the first sense is permissible and if a forbidden thing is conformed to it as a subordinate, it will lose its legality.

Lie and conditional symmetries of the three-component diffusive Lotka–Volterra system

International Nuclear Information System (INIS)

Cherniha, Roman; Davydovych, Vasyl’

2013-01-01

Lie and Q-conditional symmetries of the classical three-component diffusive Lotka–Volterra system in the case of one space variable are studied. The group-classification problems for finding Lie symmetries and Q-conditional symmetries of the first type are completely solved. Notably, non-Lie symmetries (Q-conditional symmetry operators) for a multi-component nonlinear reaction–diffusion system are constructed for the first time. The results are compared with those derived for the two-component diffusive Lotka–Volterra system. The conditional symmetry obtained for the non-Lie reduction of the three-component system used for modeling competition between three species in population dynamics is applied and the relevant exact solutions are found. Particularly, the exact solution describing different scenarios of competition between three species is constructed. (paper)

Correcting binding parameters for interacting ligand-lattice systems

Science.gov (United States)

Hervy, Jordan; Bicout, Dominique J.

2017-07-01

Binding of ligands to macromolecules is central to many functional and regulatory biological processes. Key parameters characterizing ligand-macromolecule interactions are the stoichiometry, inducing the number of ligands per macromolecule binding site, and the dissociation constant, quantifying the ligand-binding site affinity. Both these parameters can be obtained from analyses of classical saturation experiments using the standard binding equation that offers the great advantage of mathematical simplicity but becomes an approximation for situations of interest when a ligand binds and covers more than one single binding site on the macromolecule. Using the framework of car-parking problem with latticelike macromolecules where each ligand can cover simultaneously several consecutive binding sites, we showed that employing the standard analysis leads to underestimation of binding parameters, i.e., ligands appear larger than they actually are and their affinity is also greater than it is. Therefore, we have derived expressions allowing to determine the ligand size and true binding parameters (stoichiometry and dissociation constant) as a function of apparent binding parameters retrieved from standard saturation experiments.

THERMODYNAMICS OF PROTEIN-LIGAND INTERACTIONS AND THEIR ANALYSIS

Directory of Open Access Journals (Sweden)

Rummi Devi Saini

2017-11-01

Full Text Available Physiological processes are controlled mainly by intermolecular recognition mechanisms which involve protein–protein and protein–ligand interactions with a high specificity and affinity to form a specific complex. Proteins being an important class of macromolecules in biological systems, it is important to understand their actions through binding to other molecules of proteins or ligands. In fact, the binding of low molecular weight ligands to proteins plays a significant role in regulating biological processes such as cellular metabolism and signal transmission. Therefore knowledge of the protein–ligand interactions and the knowledge of the mechanisms involved in the protein-ligand recognition and binding are key in understanding biology at molecular level which will facilitate the discovery, design, and development of drugs. In this review, the mechanisms involved in protein–ligand binding, the binding kinetics, thermodynamic concepts and binding driving forces are discussed. Thermodynamic mechanisms involved in a few important protein-ligand binding are described. Various spectroscopic, non-spectroscopic and computational method for analysis of protein–ligand binding are also discussed.

NSAID reduces lameness score without affecting lying behaviour of lame dairy cows

DEFF Research Database (Denmark)

Raundal, Peter M; Forkman, Björn; Herskin, Mette S.

2017-01-01

Foot lesions in dairycowsresulting in clinical lameness are often associatedwith pain (2)and altered lying behaviour compared to non‐lame cows (6).Use of non‐steroidalanti‐inflammatory drugs (NSAIDs)haveshown minoreffect on degree of lameness (3, 1) andnomodification of lying behaviour (1), However......, thesestudies didnot control fortype of foot lesions. We investigatedeffects of a4‐day NSAID treatment (ketoprofen) on lamenessscore and lying behavior in cows with lameness related to horn‐related (HR) lesionsand digital dermatitis (DD)....

Élie Cartan (1869-1951)

CERN Document Server

Akivis, M A

2011-01-01

This book describes the life and achievements of the great French mathematician, Elie Cartan. Here readers will find detailed descriptions of Cartan's discoveries in Lie groups and algebras, associative algebras, differential equations, and differential geometry, as well of later developments stemming from his ideas. There is also a biographical sketch of Cartan's life. A monumental tribute to a towering figure in the history of mathematics, this book will appeal to mathematicians and historians alike.

Development of immobilized ligands for actinide separations

International Nuclear Information System (INIS)

Paine, R.T.

1994-01-01

Primary goals during this grant period were to (1) synthesize new bifunctional chelating ligands, (2) characterize the structural features of the Ln and An coordination complexes formed by these ligands, (3) use structural data to iteratively design new classes of multifunctional ligands, and (4) explore additional routes for attachment of key ligands to solid supports that could be useful for chromatographic separations. Some highlights of recently published work as well as a summary of submitted, unpublished and/or still in progress research are outlined

Excited state redox properties of phthalocyanines: influence of the axial ligand on the rates of relaxation and electron-transfer quenching of the lowest /sup 3/. pi pi. /sup */ excited state

Energy Technology Data Exchange (ETDEWEB)

Ferraudi, G J; Prasad, D R

1874-01-01

Laser flash excitations at 640 nm have been used to generate the transient spectra of the lowest-lying /sup 3/..pi pi../sup */ state of phthalocyaninatoruthenium(II) complexes. The properties of this excited state such as the properties of the maxima, lambda/sub max/ = 500 +/- 30 nm, and lifetimes, t/sub 1/2/ = 70-4500 ns, exhibit a large dependence on the electron-accepting and electron-withdrawing tendencies of the axial ligands. A similar influence was observed upon the rate of electron-transfer quenching of the /sup 3/..pi pi../sup */ state. Values between 10/sup 6/ and 10/sup 7/ dm/sup 3/ mol/sup -1/ s/sup -1/ for the self-exchange rate constant have been obtained, according to Marcus-Hush theoretical treatments, for (Ru(pc.)LL')/sup +//(/sup 3/..pi pi../sup */)(Ru(pc)LL') (L and L' = neutral axial ligands; pc = phthalocyaninate (2-)) and isoelectronic cobalt(III) and rhodium(III) couples. The redox properties of the ground and excited states are correlated with axial ligand-induced perturbations of the electronic structure.

Entangled zinc-ditetrazolate frameworks involving in situ ligand synthesis and topological modulation by various secondary N-donor ligands

International Nuclear Information System (INIS)

Li Yunwu; Chen Weilin; Wang Yonghui; Li Yangguang; Wang Enbo

2009-01-01

The introduction of various secondary N-donor ligands into an in situ ditetrazolate-ligand synthesis system of terephthalonitrile, NaN 3 and ZnCl 2 led to the formation of three new entangled frameworks Zn(pdtz)(4,4'-bipy).3H 2 O (1), [Zn(pdtz)(bpp)] 2 .3H 2 O (2) and Zn(pdtz) 0.5 (N 3 )(2,2'-bipy) (3) (4,4'-bipy=4,4'-bipyridine; bpp=1,3-bis(4-pyridyl)propane; 2,2'-bipy=2,2'-bipyridine; H 2 pdtz=5,5'-1,4-phenylene-ditetrazole). The formation of pdtz 2- ligand involves the Sharpless [2+3] cycloaddition reaction between terephthalonitrile and NaN 3 in the presence of Zn 2+ ion as a Lewis-acid catalyst under hydrothermal conditions. Compound 1 exhibits a fivefold interpenetrating 3D framework based on the diamondoid topology. Compound 2 displays a twofold parallel interpenetrating framework based on the wavelike individual network. Compound 3 possesses a 2D puckered network. These new Zn-ditetrazolate frameworks are highly dependent on the modulation of different secondary N-donor ligands. Their luminescent properties were investigated. - Graphical abstract: Three new entangled frameworks were prepared by an in situ ditetrazolate-ligand synthesis system assisted with various auxiliary N-donor ligands. The entangled structures can be modulated by different secondary ligands.

Lie algebraical aspects of quantum statistics

International Nuclear Information System (INIS)

Palev, T.D.

1976-01-01

It is shown that the secon quantization axioms can, in principle, be satisfied with creation and annihilation operators generating (in the case of n pairs of such operators) the Lie algebra Asub(n) of the group SL(n+1). A concept of the Fock space is introduced. The matrix elements of the operators are found

ASSOCIATIVE RINGS SOLVED AS LIE RINGS

Directory of Open Access Journals (Sweden)

M. B. Smirnov

2011-01-01

Full Text Available The paper has proved that an associative ring which is solvable of a n- class as a Lie ring has a nilpotent ideal of the nilpotent class not more than 3×10n–2  and a corresponding quotient ring satisfies an identity [[x1, x2, [x3, x4

Selective extraction of trivalent actinides with hard-soft mixed donor ligands: role of intra-ligand synergism

International Nuclear Information System (INIS)

Ghanty, Tapan K.

2016-01-01

In recent years, considerable attention has been given to understand the coordination chemistry of trivalent lanthanide (Ln) and actinide (An) with various ligands because of its close link with the nuclear waste management processes. It is well known that lanthanide-actinide separation is a challenging and difficult task because of very similar chemical properties of these two series of ions, which are associated with similar ionic radii and coordination numbers. Recently, we have introduced a new concept, 'intra-ligand synergism', where hard donor atom, such as, oxygen preferentially binds to trivalent actinides (An(III)) as compared to the valence iso-electronic trivalent lanthanides (Ln(III)) in presence of another soft donor centre. In the present work, the conventional concept of selective complexation of actinides with soft donor ligands (either S or N donor) has been modified through exploiting this concept, and thereby the higher selectivity of 1,10-phenanthroline-2,9-dicarboxylamide (PDAM) based ligands, namely PDAM and its isobutyl and decyl derivatives towards Am(III) ion has been predicted theoretically through density functional calculations. Subsequently, several such amide derivatives have been synthesized to optimize the solubility of the ligands in organic phase. Finally, solvent extraction experiments have been carried out to validate the theoretical prediction on the selectivity of oxygen donor ligands towards Am(III) as compared to Eu(III), and a maximum separation factor of about 51 has been achieved experimentally using 2,9-bis(N-decylaminocarbonyl)-1,10-phenanthroline ligand. The separation factor is increased with the decrease in pH, which is very interesting since extraction of the Am 3+ ion is considered to be important under highly acidic conditions from the nuclear waste management point of view. (author)

Synthesis, spectral, thermal and biological studies of mixed ligand complexes with newly prepared Schiff base and 1,10-phenanthroline ligands

Science.gov (United States)

Abd El-Halim, Hanan F.; Mohamed, Gehad G.; Khalil, Eman A. M.

2017-10-01

A series of mixed ligand complexes were prepared from the Schiff base (L1) as a primary ligand, prepared by condensation of oxamide and furan-2-carbaldehyde, and 1,10-phenanthroline (1,10-phen) as a secondary ligand. The Schiff base ligand and its mixed ligand chelates were characterized based on elemental analysis, IR, 1H NMR, thermal analysis, UV-Visible, mass, molar conductance, magnetic moment. X-ray diffraction, solid reflectance and ESR also have been studied. The mixed ligand complexes were found to have the formulae of [M(L1) (1,10-phen)]Clm.nH2O (M = Cr(III) and Fe(III) (m = 3) (n = 0); M = Mn(II), Cu(II) and Cd(II) (m = 2) (n = 0); and M = Co(II) (m = 2) (n = 1), Ni(II) (m = 2) (n = 2) and Zn(II) (m = 2) (n = 3)) and that the geometrical structure of the complexes were octahedral. The parameters of thermodynamic using Coats-Redfern and Horowitz-Metzger equations were calculated. The synthesized Schiff base ligand, 1,10-phenanthroline ligand and Their mixed ligand complexes were also investigated for their antibacterial and antifungal activity against bacterial species (Gram-Ve bacteria: Pseudomonas aeruginosa and Escherichia coli) and (Gram + Ve bacteria: Bacillus subtilis and Streptococcus pneumonia) and fungi (Aspergillus fumigates and Candida albicans). The anticancer activity of the new compounds had been tested against breast (MFC7) and colon (HCT-116) cell lines. The results showed high activity for the synthesized compounds.

Follow the Liar: The Effects of Adult Lies on Children's Honesty

Science.gov (United States)

Hays, Chelsea; Carver, Leslie J.

2014-01-01

Recent research shows that most adults admit they lie to children. We also know that children learn through modeling and imitation. To date there are no published studies that examine whether lying to children has an effect on children's honesty. We aimed to bridge the gap in this literature by examining the effects of adults' lies on…

Autocrine signal transmission with extracellular ligand degradation

International Nuclear Information System (INIS)

Muratov, C B; Posta, F; Shvartsman, S Y

2009-01-01

Traveling waves of cell signaling in epithelial layers orchestrate a number of important processes in developing and adult tissues. These waves can be mediated by positive feedback autocrine loops, a mode of cell signaling where binding of a diffusible extracellular ligand to a cell surface receptor can lead to further ligand release. We formulate and analyze a biophysical model that accounts for ligand-induced ligand release, extracellular ligand diffusion and ligand–receptor interaction. We focus on the case when the main mode for ligand degradation is extracellular and analyze the problem with the sharp threshold positive feedback nonlinearity. We derive expressions that link the speed of propagation and other characteristics of traveling waves to the parameters of the biophysical processes, such as diffusion rates, receptor expression level, etc. Analyzing the derived expressions we found that traveling waves in such systems can exhibit a number of unusual properties, e.g. non-monotonic dependence of the speed of propagation on ligand diffusivity. Our results for the fully developed traveling fronts can be used to analyze wave initiation from localized perturbations, a scenario that frequently arises in the in vitro models of epithelial wound healing, and guide future modeling studies of cell communication in epithelial layers

Dockomatic - automated ligand creation and docking.

Science.gov (United States)

Bullock, Casey W; Jacob, Reed B; McDougal, Owen M; Hampikian, Greg; Andersen, Tim

2010-11-08

The application of computational modeling to rationally design drugs and characterize macro biomolecular receptors has proven increasingly useful due to the accessibility of computing clusters and clouds. AutoDock is a well-known and powerful software program used to model ligand to receptor binding interactions. In its current version, AutoDock requires significant amounts of user time to setup and run jobs, and collect results. This paper presents DockoMatic, a user friendly Graphical User Interface (GUI) application that eases and automates the creation and management of AutoDock jobs for high throughput screening of ligand to receptor interactions. DockoMatic allows the user to invoke and manage AutoDock jobs on a single computer or cluster, including jobs for evaluating secondary ligand interactions. It also automates the process of collecting, summarizing, and viewing results. In addition, DockoMatic automates creation of peptide ligand .pdb files from strings of single-letter amino acid abbreviations. DockoMatic significantly reduces the complexity of managing multiple AutoDock jobs by facilitating ligand and AutoDock job creation and management.

Dockomatic - automated ligand creation and docking

Directory of Open Access Journals (Sweden)

Hampikian Greg

2010-11-01

Full Text Available Abstract Background The application of computational modeling to rationally design drugs and characterize macro biomolecular receptors has proven increasingly useful due to the accessibility of computing clusters and clouds. AutoDock is a well-known and powerful software program used to model ligand to receptor binding interactions. In its current version, AutoDock requires significant amounts of user time to setup and run jobs, and collect results. This paper presents DockoMatic, a user friendly Graphical User Interface (GUI application that eases and automates the creation and management of AutoDock jobs for high throughput screening of ligand to receptor interactions. Results DockoMatic allows the user to invoke and manage AutoDock jobs on a single computer or cluster, including jobs for evaluating secondary ligand interactions. It also automates the process of collecting, summarizing, and viewing results. In addition, DockoMatic automates creation of peptide ligand .pdb files from strings of single-letter amino acid abbreviations. Conclusions DockoMatic significantly reduces the complexity of managing multiple AutoDock jobs by facilitating ligand and AutoDock job creation and management.

Two Types of Expanding Lie Algebra and New Expanding Integrable Systems

International Nuclear Information System (INIS)

Dong Huanhe; Yang Jiming; Wang Hui

2010-01-01

From a new Lie algebra proposed by Zhang, two expanding Lie algebras and its corresponding loop algebras are obtained. Two expanding integrable systems are produced with the help of the generalized zero curvature equation. One of them has complex Hamiltion structure with the help of generalized Tu formula (GTM). (general)

Non-Point Source Pollutant Load Variation in Rapid Urbanization Areas by Remote Sensing, Gis and the L-THIA Model: A Case in Bao'an District, Shenzhen, China

Science.gov (United States)

Li, Tianhong; Bai, Fengjiao; Han, Peng; Zhang, Yuanyan

2016-11-01

Urban sprawl is a major driving force that alters local and regional hydrology and increases non-point source pollution. Using the Bao'an District in Shenzhen, China, a typical rapid urbanization area, as the study area and land-use change maps from 1988 to 2014 that were obtained by remote sensing, the contributions of different land-use types to NPS pollutant production were assessed with a localized long-term hydrologic impact assessment (L-THIA) model. The results show that the non-point source pollution load changed significantly both in terms of magnitude and spatial distribution. The loads of chemical oxygen demand, total suspended substances, total nitrogen and total phosphorus were affected by the interactions between event mean concentration and the magnitude of changes in land-use acreages and the spatial distribution. From 1988 to 2014, the loads of chemical oxygen demand, suspended substances and total phosphorus showed clearly increasing trends with rates of 132.48 %, 32.52 % and 38.76 %, respectively, while the load of total nitrogen decreased by 71.52 %. The immigrant population ratio was selected as an indicator to represent the level of rapid urbanization and industrialization in the study area, and a comparison analysis of the indicator with the four non-point source loads demonstrated that the chemical oxygen demand, total phosphorus and total nitrogen loads are linearly related to the immigrant population ratio. The results provide useful information for environmental improvement and city management in the study area.

Canonical representations of the Lie superalgebra osp(1,4)

International Nuclear Information System (INIS)

Blank, J.; Havlicek, M.; Lassner, W.; Bednar, M.

1981-06-01

The method for constructing infinite dimensional representations of Lie superalgebras proposed by the authors recently is applied to the superalgebra osp(1,4). Explicit formulae for its generators in terms of two or three pairs of operators fulfilling the canonical commutation relations, at most one pair of operators fulfilling the canonical anticommutation relations and at most one real parameter are obtained. The generators of the Lie subalgebra sp(4,IR) contains osp(1,4) are represented skew-symmetrically and both Casimir operators are equal to multiples of the unity operator. (author)

Noether and Lie symmetries for charged perfect fluids

International Nuclear Information System (INIS)

Kweyama, M C; Govinder, K S; Maharaj, S D

2011-01-01

We study the underlying nonlinear partial differential equation that governs the behaviour of spherically symmetric charged fluids in general relativity. We investigate the conditions for the equation to admit a first integral or be reduced to quadratures using symmetry methods for differential equations. A general Noether first integral is found. We also undertake a comprehensive group analysis of the underlying equation using Lie point symmetries. The existence of a Lie symmetry is subject to solving an integro-differential equation in general; we investigate the conditions under which it can be reduced to quadratures. Earlier results for uncharged fluids and particular first integrals for charged matter are regained as special cases of our treatment.

The foundation and evolution of the Middlesex Hospital's lying-in service, 1745-86.

Science.gov (United States)

Croxson, B

2001-01-01

The Middlesex Hospital was founded in 1745, and opened the first British in-patient lying-in service in 1747. Men-Midwives were instrumental in founding and supporting the service. The hospital's lying-in service featured prominently in its fundraising literature, and the level of demand from benefactors suggests it was popular. From 1764 the hospital also provided domiciliary services, initially to cope with excess demand and later to compete with domiciliary charities. In 1786 it closed the in-patient services, and from this date provided only domiciliary lying-in services. From 1757, in common with the London lying-in hospitals, the Middlesex Hospital faced competition from a domiciliary charity: The Lying-In Charity for Delivering Poor Married Women in Their Own Homes. Later in the century it also faced competition from dispensaries. This paper describes the foundation and evolution of the Middlesex Hospital's lying-in service, including quantitative information about admissions and about the hospitals income and expenditure during the eighteenth century. It compares the characteristics of domiciliary and in-patient services, to analyse why in-patient services were supported by men-midwives and by benefactors.

Should non-disclosures be considered as morally equivalent to lies within the doctor–patient relationship?

Science.gov (United States)

Cox, Caitriona L; Fritz, Zoe

2016-01-01

In modern practice, doctors who outright lie to their patients are often condemned, yet those who employ non-lying deceptions tend to be judged less critically. Some areas of non-disclosure have recently been challenged: not telling patients about resuscitation decisions; inadequately informing patients about risks of alternative procedures and withholding information about medical errors. Despite this, there remain many areas of clinical practice where non-disclosures of information are accepted, where lies about such information would not be. Using illustrative hypothetical situations, all based on common clinical practice, we explore the extent to which we should consider other deceptive practices in medicine to be morally equivalent to lying. We suggest that there is no significant moral difference between lying to a patient and intentionally withholding relevant information: non-disclosures could be subjected to Bok's ‘Test of Publicity’ to assess permissibility in the same way that lies are. The moral equivalence of lying and relevant non-disclosure is particularly compelling when the agent's motivations, and the consequences of the actions (from the patient's perspectives), are the same. We conclude that it is arbitrary to claim that there is anything inherently worse about lying to a patient to mislead them than intentionally deceiving them using other methods, such as euphemism or non-disclosure. We should question our intuition that non-lying deceptive practices in clinical practice are more permissible and should thus subject non-disclosures to the same scrutiny we afford to lies. PMID:27451425

Cross-Cultural Differences in Children’s Choices, Categorizations, and Evaluations of Truths and Lies

Science.gov (United States)

Fu, Genyue; Xu, Fen; Cameron, Catherine Ann; Heyman, Gail; Lee, Kang

2008-01-01

This study examined cross-cultural differences and similarities in children’s moral understanding of individual- or collective-oriented lies and truths. Seven-, 9-, and 11-year-old Canadian and Chinese children were read stories about story characters facing moral dilemmas about whether to lie or tell the truth to help a group but harm an individual or vice versa. Participants chose to lie or to tell the truth as if they were the character (Experiments 1 and 2) and categorized and evaluated the story characters’ truthful and untruthful statements (Experiments 3 and 4). Most children in both cultures labeled lies as lies and truths as truths. The major cultural differences lay in choices and moral evaluations. Chinese children chose lying to help a collective but harm an individual, and they rated it less negatively than lying with opposite consequences. Chinese children rated truth telling to help an individual but harm a group less positively than the alternative. Canadian children did the opposite. These findings suggest that cross-cultural differences in emphasis on groups versus individuals affect children’s choices and moral judgments about truth and deception. PMID:17352539

76 FR 78182 - Application of the Segregation Rules to Small Shareholders; Correction

Science.gov (United States)

2011-12-16

... CONTACT: Concerning the proposed regulations, Stephen R. Cleary, (202) 622-7750 (not a toll-free number... ``regard to Sec. 1.382-2T(h)(i)(A)) or a first'' is corrected to read ``regard to Sec. 1.382-2T(h)(2)(i)(A.... Clarification of Sec. 1.382-2T(j)(3)'', last line of the paragraph, the language ``2T(h)(i)(A).'' is corrected...

Macromolecular competition titration method accessing thermodynamics of the unmodified macromolecule-ligand interactions through spectroscopic titrations of fluorescent analogs.

Science.gov (United States)

Bujalowski, Wlodzimierz; Jezewska, Maria J

2011-01-01

Analysis of thermodynamically rigorous binding isotherms provides fundamental information about the energetics of the ligand-macromolecule interactions and often an invaluable insight about the structure of the formed complexes. The Macromolecular Competition Titration (MCT) method enables one to quantitatively obtain interaction parameters of protein-nucleic acid interactions, which may not be available by other methods, particularly for the unmodified long polymer lattices and specific nucleic acid substrates, if the binding is not accompanied by adequate spectroscopic signal changes. The method can be applied using different fluorescent nucleic acids or fluorophores, although the etheno-derivatives of nucleic acid are especially suitable as they are relatively easy to prepare, have significant blue fluorescence, their excitation band lies far from the protein absorption spectrum, and the modification eliminates the possibility of base pairing with other nucleic acids. The MCT method is not limited to the specific size of the reference nucleic acid. Particularly, a simple analysis of the competition titration experiments is described in which the fluorescent, short fragment of nucleic acid, spanning the exact site-size of the protein-nucleic acid complex, and binding with only a 1:1 stoichiometry to the protein, is used as a reference macromolecule. Although the MCT method is predominantly discussed as applied to studying protein-nucleic acid interactions, it can generally be applied to any ligand-macromolecule system by monitoring the association reaction using the spectroscopic signal originating from the reference macromolecule in the presence of the competing macromolecule, whose interaction parameters with the ligand are to be determined. Copyright © 2011 Elsevier Inc. All rights reserved.

The formalism of Lie groups

Energy Technology Data Exchange (ETDEWEB)

Salam, A. [Imperial College of Science and Technology, London (United Kingdom)

1963-01-15

Throughout the history of quantum theory, a battle has raged between the amateurs and professional group theorists. The amateurs have maintained that everything one needs in the theory of groups can be discovered by the light of nature provided one knows how to multiply two matrices. In support of this claim, they of course, justifiably, point to the successes of that prince of amateurs in this field, Dirac, particularly with the spinor representations of the Lorentz group. As an amateur myself, I strongly believe in the truth of the non-professionalist creed. I think perhaps there is not much one has to learn in the way of methodology from the group theorists except caution. But this does not mean one should not be aware of the riches which have been amassed over the course of years particularly in that most highly developed of all mathematical disciplines - the theory of Lie groups. My lectures then are an amateur's attempt to gather some of the fascinating results for compact simple Lie groups which are likely to be of physical interest. I shall state theorems; and with a physicist's typical unconcern rarely, if ever, shall I prove these. Throughout, the emphasis will be to show the close similarity of these general groups with that most familiar of all groups, the group of rotations in three dimensions.

Synthesis of novel '4+1' Tc(III)/Re(III) mixed-ligand complexes with dendritically modified ligands

International Nuclear Information System (INIS)

Gniazdowska, E.; Kuenstler, J.U.; Stephan, H.; Pietzsch, H.J.

2006-01-01

Coordination chemistry of technetium and rhenium attracts a considerable interest due to the nuclear medicine applications of their radionuclides. Inert, so-called '3+1' or '4+1' technetium/rhenium mixed-ligand complexes open a new way to application of 99 mTc/ 188 Re labeled compounds in tumor diagnosis and therapy. In the presented paper, authors describe the synthesis and study of novel 99 mTc/ 188 Re complexes with dendritically functionalized tetradentate (tripodal chelator 2,2',2''-nitrilotris(ethanethiol), NS 3 and carboxyl group-bearing ligand, NS 3 (COOH) 3 ) and monodentate (dendritically modified isocyanide, CN-R(COOMe) 3 and isocyanide-modified peptide, CN-GGY) ligands. To verify the identity of the prepared n.c.a. complexes, non-radioactive analogous '4+1' Re compounds were synthesized. The experimental data show that a dendritic modification of the tetradentate/monodentate ligands changes the complex lipophilicity and does not influence its stability

The relation between quantum W algebras and Lie algebras

International Nuclear Information System (INIS)

Boer, J. de; Tjin, T.

1994-01-01

By quantizing the generalized Drinfeld-Sokolov reduction scheme for arbitrary sl 2 embeddings we show that a large set W of quantum W algebras can be viewed as (BRST) cohomologies of affine Lie algebras. The set W contains many known W algebras such as W N and W 3 (2) . Our formalism yields a completely algorithmic method for calculating the W algebra generators and their operator product expansions, replacing the cumbersome construction of W algebras as commutants of screening operators. By generalizing and quantizing the Miura transformation we show that any W algebra in W can be embedded into the universal enveloping algebra of a semisimple affine Lie algebra which is, up to shifts in level, isomorphic to a subalgebra of the original affine algebra. Therefore any realization of this semisimple affine Lie algebra leads to a realization of the W algebra. In particular, one obtains in this way a general and explicit method for constructing the free field realizations and Fock resolutions for all algebras in W. Some examples are explicitly worked out. (orig.)

Does a point lie inside a polygon

International Nuclear Information System (INIS)

Milgram, M.S.

1988-01-01

A superficially simple problem in computational geometry is that of determining whether a query point P lies in the interior of a polygon if it lies in the polygon's plane. Answering this question is often required when tracking particles in a Monte Carlo program; it is asked frequently and an efficient algorithm is crucial. Littlefield has recently rediscovered Shimrat's algorithm, while in separate works, Wooff, Preparata and Shamos and Mehlhorn, as well as Yamaguchi, give other algorithms. A practical algorithm answering this question when the polygon's plane is skewed in space is not immediately evident from most of these methods. Additionally, all but one fails when two sides extend to infinity (open polygons). In this paper the author review the above methods and present a new, efficient algorithm, valid for all convex polygons, open or closed, and topologically connected in n-dimensional space (n ≥ 2)

Harmonic analysis on exponential solvable Lie groups

CERN Document Server

Fujiwara, Hidenori

2015-01-01

This book is the first one that brings together recent results on the harmonic analysis of exponential solvable Lie groups. There still are many interesting open problems, and the book contributes to the future progress of this research field. As well, various related topics are presented to motivate young researchers. The orbit method invented by Kirillov is applied to study basic problems in the analysis on exponential solvable Lie groups. This method tells us that the unitary dual of these groups is realized as the space of their coadjoint orbits. This fact is established using the Mackey theory for induced representations, and that mechanism is explained first. One of the fundamental problems in the representation theory is the irreducible decomposition of induced or restricted representations. Therefore, these decompositions are studied in detail before proceeding to various related problems: the multiplicity formula, Plancherel formulas, intertwining operators, Frobenius reciprocity, and associated alge...

Non-commutative representation for quantum systems on Lie groups

Energy Technology Data Exchange (ETDEWEB)

Raasakka, Matti Tapio

2014-01-27

The topic of this thesis is a new representation for quantum systems on weakly exponential Lie groups in terms of a non-commutative algebra of functions, the associated non-commutative harmonic analysis, and some of its applications to specific physical systems. In the first part of the thesis, after a review of the necessary mathematical background, we introduce a {sup *}-algebra that is interpreted as the quantization of the canonical Poisson structure of the cotangent bundle over a Lie group. From the physics point of view, this represents the algebra of quantum observables of a physical system, whose configuration space is a Lie group. We then show that this quantum algebra can be represented either as operators acting on functions on the group, the usual group representation, or (under suitable conditions) as elements of a completion of the universal enveloping algebra of the Lie group, the algebra representation. We further apply the methods of deformation quantization to obtain a representation of the same algebra in terms of a non-commutative algebra of functions on a Euclidean space, which we call the non-commutative representation of the original quantum algebra. The non-commutative space that arises from the construction may be interpreted as the quantum momentum space of the physical system. We derive the transform between the group representation and the non-commutative representation that generalizes in a natural way the usual Fourier transform, and discuss key properties of this new non-commutative harmonic analysis. Finally, we exhibit the explicit forms of the non-commutative Fourier transform for three elementary Lie groups: R{sup d}, U(1) and SU(2). In the second part of the thesis, we consider application of the non-commutative representation and harmonic analysis to physics. First, we apply the formalism to quantum mechanics of a point particle on a Lie group. We define the dual non-commutative momentum representation, and derive the phase

Non-commutative representation for quantum systems on Lie groups

International Nuclear Information System (INIS)

Raasakka, Matti Tapio

2014-01-01

The topic of this thesis is a new representation for quantum systems on weakly exponential Lie groups in terms of a non-commutative algebra of functions, the associated non-commutative harmonic analysis, and some of its applications to specific physical systems. In the first part of the thesis, after a review of the necessary mathematical background, we introduce a * -algebra that is interpreted as the quantization of the canonical Poisson structure of the cotangent bundle over a Lie group. From the physics point of view, this represents the algebra of quantum observables of a physical system, whose configuration space is a Lie group. We then show that this quantum algebra can be represented either as operators acting on functions on the group, the usual group representation, or (under suitable conditions) as elements of a completion of the universal enveloping algebra of the Lie group, the algebra representation. We further apply the methods of deformation quantization to obtain a representation of the same algebra in terms of a non-commutative algebra of functions on a Euclidean space, which we call the non-commutative representation of the original quantum algebra. The non-commutative space that arises from the construction may be interpreted as the quantum momentum space of the physical system. We derive the transform between the group representation and the non-commutative representation that generalizes in a natural way the usual Fourier transform, and discuss key properties of this new non-commutative harmonic analysis. Finally, we exhibit the explicit forms of the non-commutative Fourier transform for three elementary Lie groups: R d , U(1) and SU(2). In the second part of the thesis, we consider application of the non-commutative representation and harmonic analysis to physics. First, we apply the formalism to quantum mechanics of a point particle on a Lie group. We define the dual non-commutative momentum representation, and derive the phase space path

Newton equation for canonical, Lie-algebraic, and quadratic deformation of classical space

International Nuclear Information System (INIS)

Daszkiewicz, Marcin; Walczyk, Cezary J.

2008-01-01

The Newton equation describing particle motion in a constant external field force on canonical, Lie-algebraic, and quadratic space-time is investigated. We show that for canonical deformation of space-time the dynamical effects are absent, while in the case of Lie-algebraic noncommutativity, when spatial coordinates commute to the time variable, the additional acceleration of the particle is generated. We also indicate that in the case of spatial coordinates commuting in a Lie-algebraic way, as well as for quadratic deformation, there appear additional velocity and position-dependent forces

Computation of Lie transformations from a power series: Bounds and optimum truncation

International Nuclear Information System (INIS)

Gjaja, I.

1996-01-01

The problem considered is the computation of an infinite product (composition) of Lie transformations generated by homogeneous polynomials of increasing order from a given asymptotic power series. Bounds are computed for the infinitesimal form of the Lie transformations and for the domain of analyticity of the first n of them. Even when the power series is convergent, the estimates exhibit a factorial-type growth, and thus do not guarantee convergence of the product. The optimum truncation is determined by minimizing the remainder after the first n Lie transformations have been applied

Using Brain Imaging for Lie Detection: Where Science, Law and Research Policy Collide

Science.gov (United States)

Langleben, Daniel D.; Moriarty, Jane Campbell

2012-01-01

Progress in the use of functional magnetic resonance imaging (fMRI) of the brain to evaluate deception and differentiate lying from truth-telling has created anticipation of a breakthrough in the search for technology-based methods of lie detection. In the last few years, litigants have attempted to introduce fMRI lie detection evidence in courts. This article weighs in on the interdisciplinary debate about the admissibility of such evidence, identifying the missing pieces of the scientific puzzle that need to be completed if fMRI-based lie detection is to meet the standards of either legal reliability or general acceptance. We believe that the Daubert’s “known error rate” is the key concept linking the legal and scientific standards. We posit that properly-controlled clinical trials are the most convincing means to determine the error rates of fMRI-based lie detection and confirm or disprove the relevance of the promising laboratory research on this topic. This article explains the current state of the science and provides an analysis of the case law in which litigants have sought to introduce fMRI lie detection. Analyzing the myriad issues related to fMRI lie detection, the article identifies the key limitations of the current neuroimaging of deception science as expert evidence and explores the problems that arise from using scientific evidence before it is proven scientifically valid and reliable. We suggest that courts continue excluding fMRI lie detection evidence until this potentially useful form of forensic science meets the scientific standards currently required for adoption of a medical test or device. Given a multitude of stakeholders and, the charged and controversial nature and the potential societal impact of this technology, goodwill and collaboration of several government agencies may be required to sponsor impartial and comprehensive clinical trials that will guide the development of forensic fMRI technology. PMID:23772173

Bexarotene ligand pharmaceuticals.

Science.gov (United States)

Hurst, R E

2000-12-01

Bexarotene (LGD-1069), from Ligand, was the first retinoid X receptor (RXR)-selective, antitumor retinoid to enter clinical trials. The company launched the drug for the treatment of cutaneous T-cell lymphoma (CTCL), as Targretin capsules, in the US in January 2000 [359023]. The company filed an NDA for Targretin capsules in June 1999, and for topical gel in December 1999 [329011], [349982] specifically for once-daily oral administration for the treatment of patients with early-stage CTCL who have not tolerated other therapies, patients with refractory or persistent early stage CTCL and patients with refractory advanced stage CTCL. The FDA approved Targretin capsules at the end of December 1999 for once-daily oral treatment of all stages of CTCL in patients refractory to at least one prior systemic therapy, at an initial dose of 300 mg/m2/day. After an NDA was submitted in December 1999 for Targretin gel, the drug received Priority Review status for use as a treatment of cutaneous lesions in patients with stage IA, IB or IIA CTCL [354836]. The FDA issued an approvable letter in June 2000, and granted marketing clearance for CTCL in the same month [370687], [372768], [372769], [373279]. Ligand had received Orphan Drug designation for this indication [329011]. At the request of the FDA, Ligand agreed to carry out certain post-approval phase IV and pharmacokinetic studies [351604]. The company filed an MAA with the EMEA for Targretin Capsules to treat lymphoma in November 1999 [348944]. The NDA for Targretin gel is based on a multicenter phase III trial that was conducted in the US, Canada, Europe and Australia involving 50 patients and a multicenter phase I/II clinical program involving 67 patients. Targretin gel was evaluated for the treatment of patients with early stage CTCL (IA-IIA) who were refractory to, intolerant to, or reached a response plateau for at least 6 months on at least two prior therapies. Efficacy results exceeded the protocol-defined response

LASSO-ligand activity by surface similarity order: a new tool for ligand based virtual screening.

Science.gov (United States)

Reid, Darryl; Sadjad, Bashir S; Zsoldos, Zsolt; Simon, Aniko

2008-01-01

Virtual Ligand Screening (VLS) has become an integral part of the drug discovery process for many pharmaceutical companies. Ligand similarity searches provide a very powerful method of screening large databases of ligands to identify possible hits. If these hits belong to new chemotypes the method is deemed even more successful. eHiTS LASSO uses a new interacting surface point types (ISPT) molecular descriptor that is generated from the 3D structure of the ligand, but unlike most 3D descriptors it is conformation independent. Combined with a neural network machine learning technique, LASSO screens molecular databases at an ultra fast speed of 1 million structures in under 1 min on a standard PC. The results obtained from eHiTS LASSO trained on relatively small training sets of just 2, 4 or 8 actives are presented using the diverse directory of useful decoys (DUD) dataset. It is shown that over a wide range of receptor families, eHiTS LASSO is consistently able to enrich screened databases and provides scaffold hopping ability.

LASSO—ligand activity by surface similarity order: a new tool for ligand based virtual screening

Science.gov (United States)

Reid, Darryl; Sadjad, Bashir S.; Zsoldos, Zsolt; Simon, Aniko

2008-06-01

Virtual Ligand Screening (VLS) has become an integral part of the drug discovery process for many pharmaceutical companies. Ligand similarity searches provide a very powerful method of screening large databases of ligands to identify possible hits. If these hits belong to new chemotypes the method is deemed even more successful. eHiTS LASSO uses a new interacting surface point types (ISPT) molecular descriptor that is generated from the 3D structure of the ligand, but unlike most 3D descriptors it is conformation independent. Combined with a neural network machine learning technique, LASSO screens molecular databases at an ultra fast speed of 1 million structures in under 1 min on a standard PC. The results obtained from eHiTS LASSO trained on relatively small training sets of just 2, 4 or 8 actives are presented using the diverse directory of useful decoys (DUD) dataset. It is shown that over a wide range of receptor families, eHiTS LASSO is consistently able to enrich screened databases and provides scaffold hopping ability.

Synthesis and characterization β-ketoamine ligands

Science.gov (United States)

Zaid, Nurzati Amani Mohamed; Hassan, Nur Hasyareeda; Karim, Nurul Huda Abd

2018-04-01

β-ketoamine ligands are important members of heterodonor ligand because of their ease of preparation and modification of both steric and/or electronic effects. Complexes with β-ketoamine has received much less attention and there has been no study about this complex with β-ketoamine in ionic liquid reported. Two type of β-ketoamine ligands which are 4-amino-3-pentene-2-onato (A) and 3-amino-2-butenoic acid methyl ester (B) have been synthesized in this work. The resulting compound formed was characterized using standard spectroscopic and structural techniques which includes 1H and 13C, NMR spectroscopy and FTIR spectroscopy. The 1H and 13C NMR spectrum displayed all the expected signals with correct integration and multiplicity. And it is proved that there are some differences between two ligands as observed in NMR and FTIR spectrum.

The socio-rhetorical force of 'truth talk' and lies: The case of 1 John ...

African Journals Online (AJOL)

This article canvassed Greek and Roman sources for discussions concerning truth talk and lies. It has investigated what social historians and/or anthropologists are saying about truth talking and lying and has developed a model that will examine the issue of truth and lying in socio-religious terms as defined by the ...

Designer TGFβ superfamily ligands with diversified functionality.

Directory of Open Access Journals (Sweden)

George P Allendorph

Full Text Available Transforming Growth Factor--beta (TGFβ superfamily ligands, including Activins, Growth and Differentiation Factors (GDFs, and Bone Morphogenetic Proteins (BMPs, are excellent targets for protein-based therapeutics because of their pervasiveness in numerous developmental and cellular processes. We developed a strategy termed RASCH (Random Assembly of Segmental Chimera and Heteromer, to engineer chemically-refoldable TGFβ superfamily ligands with unique signaling properties. One of these engineered ligands, AB208, created from Activin-βA and BMP-2 sequences, exhibits the refolding characteristics of BMP-2 while possessing Activin-like signaling attributes. Further, we find several additional ligands, AB204, AB211, and AB215, which initiate the intracellular Smad1-mediated signaling pathways more strongly than BMP-2 but show no sensitivity to the natural BMP antagonist Noggin unlike natural BMP-2. In another design, incorporation of a short N-terminal segment from BMP-2 was sufficient to enable chemical refolding of BMP-9, without which was never produced nor refolded. Our studies show that the RASCH strategy enables us to expand the functional repertoire of TGFβ superfamily ligands through development of novel chimeric TGFβ ligands with diverse biological and clinical values.

Application of Lie group analysis in geophysical fluid dynamics

CERN Document Server

Ibragimov, Ranis

2011-01-01

This is the first monograph dealing with the applications of the Lie group analysis to the modeling equations governing internal wave propagation in the deep ocean. A new approach to describe the nonlinear interactions of internal waves in the ocean is presented. While the central idea of the book is to investigate oceanic internal waves through the prism of Lie group analysis, it is also shown for the first time that internal wave beams, representing exact solutions to the equation of motion of stratified fluid, can be found by solving the given model as invariant solutions of nonlinear equat

Canonical construction of differential operators intertwining representations of real semisimple Lie groups

International Nuclear Information System (INIS)

Dobrev, V.K.

1986-11-01

Let G be a real linear connected semisimple Lie group. We present a canonical construction of the differential operators intertwining elementary (≡ generalized principal series) representations of G. The results are easily extended to real linear reductive Lie groups. (author). 20 refs

On Lie point symmetry of classical Wess-Zumino-Witten model

International Nuclear Information System (INIS)

Maharana, Karmadeva

2001-06-01

We perform the group analysis of Witten's equations of motion for a particle moving in the presence of a magnetic monopole, and also when constrained to move on the surface of a sphere, which is the classical example of Wess-Zumino-Witten model. We also consider variations of this model. Our analysis gives the generators of the corresponding Lie point symmetries. The Lie symmetry corresponding to Kepler's third law is obtained in two related examples. (author)

Semi-direct sums of Lie algebras and continuous integrable couplings

International Nuclear Information System (INIS)

Ma Wenxiu; Xu Xixiang; Zhang Yufeng

2006-01-01

A relation between semi-direct sums of Lie algebras and integrable couplings of continuous soliton equations is presented, and correspondingly, a feasible way to construct integrable couplings is furnished. A direct application to the AKNS spectral problem leads to a novel hierarchy of integrable couplings of the AKNS hierarchy of soliton equations. It is also indicated that the study of integrable couplings using semi-direct sums of Lie algebras is an important step towards complete classification of integrable systems

Making a robust carbon-cobalt(III) bond

DEFF Research Database (Denmark)

Larsen, Erik; Madsen, Anders Østergaard; Kofod, Pauli

2009-01-01

The coordination ion with a well-characterized carbon-cobalt(III) bond, the (1,4,7-triazacyclononane)(1,6-diamino-3-thia-4-hexanido)cobalt(III) dication, [Co(tacn)(C-aeaps)](2+) (aeaps, for aminoethylaminopropylsulfide), has been reacted with iodomethane, and the S-methyl thionium derivative has...... been isolated. The crystal structure of the resulting [Co(tacn)(C-aeaps-SCH(3))]Br(3) x 3 H(2)O at 122 K has been determined by X-ray diffraction techniques to verify the structure. The crystal structure determination shows that the carbon-cobalt bond length is even shorter (2.001(4) A) than in [Co......(tacn)(C-aeaps)](2+) participates in bonding to cobalt(III), having implications for the transformation between the carbon- and sulfur-bound forms of the aeaps ligand....

Theory-of-Mind Training Causes Honest Young Children to Lie.

Science.gov (United States)

Ding, Xiao Pan; Wellman, Henry M; Wang, Yu; Fu, Genyue; Lee, Kang

2015-11-01

Theory of mind (ToM) has long been recognized to play a major role in children's social functioning. However, no direct evidence confirms the causal linkage between the two. In the current study, we addressed this significant gap by examining whether ToM causes the emergence of lying, an important social skill. We showed that after participating in ToM training to learn about mental-state concepts, 3-year-olds who originally had been unable to lie began to deceive consistently. This training effect lasted for more than a month. In contrast, 3-year-olds who participated in control training to learn about physical concepts were significantly less inclined to lie than the ToM-trained children. These findings provide the first experimental evidence supporting the causal role of ToM in the development of social competence in early childhood. © The Author(s) 2015.

Validation of triaxial accelerometers to measure the lying behaviour of adult domestic horses.

Science.gov (United States)

DuBois, C; Zakrajsek, E; Haley, D B; Merkies, K

2015-01-01

Examining the characteristics of an animal's lying behaviour, such as frequency and duration of lying bouts, has become increasingly relevant for animal welfare research. Triaxial accelerometers have the advantage of being able to continuously monitor an animal's standing and lying behaviour without relying on live observations or video recordings. Multiple models of accelerometers have been validated for use in monitoring dairy cattle; however, no units have been validated for use in equines. This study tested Onset Pendant G data loggers attached to the hind limb of each of two mature Standardbred horses for a period of 5 days. Data loggers were set to record their position every 20 s. Horses were monitored via live observations during the day and by video recordings during the night to compare activity against accelerometer data. All lying events occurred overnight (three to five lying bouts per horse per night). Data collected from the loggers was converted and edited using a macro program to calculate the number of bouts and the length of time each animal spent lying down by hour and by day. A paired t-test showed no significant difference between the video observations and the output from the data loggers (P=0.301). The data loggers did not distinguish standing hipshot from standing square. Predictability, sensitivity, and specificity were all >99%. This study has validated the use of Onset Pendant G data loggers to determine the frequency and duration of standing and lying bouts in adult horses when set to sample and register readings at 20 s intervals.

Prediction of GPCR-Ligand Binding Using Machine Learning Algorithms

Directory of Open Access Journals (Sweden)

Sangmin Seo

2018-01-01

Full Text Available We propose a novel method that predicts binding of G-protein coupled receptors (GPCRs and ligands. The proposed method uses hub and cycle structures of ligands and amino acid motif sequences of GPCRs, rather than the 3D structure of a receptor or similarity of receptors or ligands. The experimental results show that these new features can be effective in predicting GPCR-ligand binding (average area under the curve [AUC] of 0.944, because they are thought to include hidden properties of good ligand-receptor binding. Using the proposed method, we were able to identify novel ligand-GPCR bindings, some of which are supported by several studies.

New pinene-derived pyridines as bidentate chiral ligands

Czech Academy of Sciences Publication Activity Database

Malkov, A. V.; Stewart-Liddon, A.; Teplý, Filip; Kobr, L.; Muir, K. W.; Haigh, D.; Kočovský, P.

2008-01-01

Roč. 64, č. 18 (2008), s. 4011-4025 ISSN 0040-4020 Institutional research plan: CEZ:AV0Z40550506 Keywords : chiral ligands * transition metal catalysis * asymmetric catalysis * pyridine ligands * oxazoline ligands Subject RIV: CC - Organic Chemistry Impact factor: 2.897, year: 2008

Should non-disclosures be considered as morally equivalent to lies within the doctor-patient relationship?

Science.gov (United States)

Cox, Caitriona L; Fritz, Zoe

2016-10-01

In modern practice, doctors who outright lie to their patients are often condemned, yet those who employ non-lying deceptions tend to be judged less critically. Some areas of non-disclosure have recently been challenged: not telling patients about resuscitation decisions; inadequately informing patients about risks of alternative procedures and withholding information about medical errors. Despite this, there remain many areas of clinical practice where non-disclosures of information are accepted, where lies about such information would not be. Using illustrative hypothetical situations, all based on common clinical practice, we explore the extent to which we should consider other deceptive practices in medicine to be morally equivalent to lying. We suggest that there is no significant moral difference between lying to a patient and intentionally withholding relevant information: non-disclosures could be subjected to Bok's 'Test of Publicity' to assess permissibility in the same way that lies are. The moral equivalence of lying and relevant non-disclosure is particularly compelling when the agent's motivations, and the consequences of the actions (from the patient's perspectives), are the same. We conclude that it is arbitrary to claim that there is anything inherently worse about lying to a patient to mislead them than intentionally deceiving them using other methods, such as euphemism or non-disclosure. We should question our intuition that non-lying deceptive practices in clinical practice are more permissible and should thus subject non-disclosures to the same scrutiny we afford to lies. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

Transformation groups and Lie algebras

CERN Document Server

Ibragimov, Nail H

2013-01-01

This book is based on the extensive experience of teaching for mathematics, physics and engineering students in Russia, USA, South Africa and Sweden. The author provides students and teachers with an easy to follow textbook spanning a variety of topics. The methods of local Lie groups discussed in the book provide universal and effective method for solving nonlinear differential equations analytically. Introduction to approximate transformation groups also contained in the book helps to develop skills in constructing approximate solutions for differential equations with a small parameter.

Glucagon-like peptide-1 receptor ligand interactions: structural cross talk between ligands and the extracellular domain.

Directory of Open Access Journals (Sweden)

Graham M West

Full Text Available Activation of the glucagon-like peptide-1 receptor (GLP-1R in pancreatic β-cells potentiates insulin production and is a current therapeutic target for the treatment of type 2 diabetes mellitus (T2DM. Like other class B G protein-coupled receptors (GPCRs, the GLP-1R contains an N-terminal extracellular ligand binding domain. N-terminal truncations on the peptide agonist generate antagonists capable of binding to the extracellular domain, but not capable of activating full length receptor. The main objective of this study was to use Hydrogen/deuterium exchange (HDX to identify how the amide hydrogen bonding network of peptide ligands and the extracellular domain of GLP-1R (nGLP-1R were altered by binding interactions and to then use this platform to validate direct binding events for putative GLP-1R small molecule ligands. The HDX studies presented here for two glucagon-like peptide-1 receptor (GLP-1R peptide ligands indicates that the antagonist exendin-4[9-39] is significantly destabilized in the presence of nonionic detergents as compared to the agonist exendin-4. Furthermore, HDX can detect stabilization of exendin-4 and exendin-4[9-39] hydrogen bonding networks at the N-terminal helix [Val19 to Lys27] upon binding to the N-terminal extracellular domain of GLP-1R (nGLP-1R. In addition we show hydrogen bonding network stabilization on nGLP-1R in response to ligand binding, and validate direct binding events with the extracellular domain of the receptor for putative GLP-1R small molecule ligands.

Earthquakes - a danger to deep-lying repositories?; erdbeben: eine gefahr fuer tiefenlager?

Energy Technology Data Exchange (ETDEWEB)

NONE

2012-03-15

This booklet issued by the Swiss National Cooperative for the Disposal of Radioactive Waste NAGRA takes a look at geological factors concerning earthquakes and the safety of deep-lying repositories for nuclear waste. The geological processes involved in the occurrence of earthquakes are briefly looked at and the definitions for magnitude and intensity of earthquakes are discussed. Examples of damage caused by earthquakes are given. The earthquake situation in Switzerland is looked at and the effects of earthquakes on sub-surface structures and deep-lying repositories are discussed. Finally, the ideas proposed for deep-lying geological repositories for nuclear wastes are discussed.

EXAFS Studies of Some Copper(II) Mixed-Ligand Complexes

International Nuclear Information System (INIS)

Joshi, S. K.; Katare, R. K.; Shrivastava, B. D.

2007-01-01

X-ray K-absorption spectroscopic studies have been carried out on copper (II) mixed-ligand complexes with glutamic acid and aspartic acid as the primary ligands, where as water, pyridine, imidazole and benz-imidazole have been used as secondary ligands. Chemical shifts obtained from the X-ray absorption data have indicated that the glutamic acid complexes are more ionic as compared to their corresponding aspartic acid complexes having similar secondary ligands. Further, we have estimated the average metal-ligand bond distances from the from structure data. For the different complexes studied under the present investigation, the studies reveal that the bonding parameter α1 decreases with the increase in the percentage covalency of the metal-ligand bond. Thus, the bonding parameter α1 may be used for the estimation of percentage covalency of the metal-ligand bond in other similar complexes

On split Lie triple systems II

Indian Academy of Sciences (India)

the proof is complete. Acknowledgements. The first author was supported by the PCI of the UCA 'Teorıa de Lie y Teorıa de Espacios de Banach', by the PAI with project numbers FQM-298, FQM-3737, FQM-2467, by the project of the Spanish Ministerio de Educación y Ciencia MTM2004-06580-C02-02 and with fondos ...

Interactions between alkaline earth cations and oxo ligands. DFT study of the affinity of the Mg²+ cation for phosphoryl ligands.

Science.gov (United States)

da Costa, Leonardo Moreira; de Mesquita Carneiro, José Walkimar; Paes, Lilian Weitzel Coelho

2011-08-01

DFT (B3LYP/6-31+G(d)) calculations of Mg(2+) affinities for a set of phosphoryl ligands were performed. Two types of ligands were studied: a set of trivalent [O = P(R)] and a set of pentavalent phosphoryl ligands [O = P(R)(3)] (R = H, F, Cl, Br, OH, OCH(3), CH(3), CN, NH(2) and NO(2)), with R either bound directly to the phosphorus atom or to the para position of a phenyl ring. The affinity of the Mg(2+) cation for the ligands was quantified by means of the enthalpy for the substitution of one water molecule in the [Mg(H(2)O)(6)](2+) complex for a ligand. The enthalpy of substitution was correlated with electronic and geometric parameters. Electron-donor groups increase the interaction between the cation and the ligand, while electron-acceptor groups decrease the interaction enthalpy.

Lie-algebra approach to symmetry breaking

International Nuclear Information System (INIS)

Anderson, J.T.

1981-01-01

A formal Lie-algebra approach to symmetry breaking is studied in an attempt to reduce the arbitrariness of Lagrangian (Hamiltonian) models which include several free parameters and/or ad hoc symmetry groups. From Lie algebra it is shown that the unbroken Lagrangian vacuum symmetry can be identified from a linear function of integers which are Cartan matrix elements. In broken symmetry if the breaking operators form an algebra then the breaking symmetry (or symmetries) can be identified from linear functions of integers characteristic of the breaking symmetries. The results are applied to the Dirac Hamiltonian of a sum of flavored fermions and colored bosons in the absence of dynamical symmetry breaking. In the partially reduced quadratic Hamiltonian the breaking-operator functions are shown to consist of terms of order g 2 , g, and g 0 in the color coupling constants and identified with strong (boson-boson), medium strong (boson-fermion), and fine-structure (fermion-fermion) interactions. The breaking operators include a boson helicity operator in addition to the familiar fermion helicity and ''spin-orbit'' terms. Within the broken vacuum defined by the conventional formalism, the field divergence yields a gauge which is a linear function of Cartan matrix integers and which specifies the vacuum symmetry. We find that the vacuum symmetry is chiral SU(3) x SU(3) and the axial-vector-current divergence gives a PCAC -like function of the Cartan matrix integers which reduces to PCAC for SU(2) x SU(2) breaking. For the mass spectra of the nonets J/sup P/ = 0 - ,1/2 + ,1 - the integer runs through the sequence 3,0,-1,-2, which indicates that the breaking subgroups are the simple Lie groups. Exact axial-vector-current conservation indicates a breaking sum rule which generates octet enhancement. Finally, the second-order breaking terms are obtained from the second-order spin tensor sum of the completely reduced quartic Hamiltonian

Lie algebra in quantum physics by means of computer algebra

OpenAIRE

Kikuchi, Ichio; Kikuchi, Akihito

2017-01-01

This article explains how to apply the computer algebra package GAP (www.gap-system.org) in the computation of the problems in quantum physics, in which the application of Lie algebra is necessary. The article contains several exemplary computations which readers would follow in the desktop PC: such as, the brief review of elementary ideas of Lie algebra, the angular momentum in quantum mechanics, the quark eight-fold way model, and the usage of Weyl character formula (in order to construct w...

Semiconductor Quantum Dots with Photoresponsive Ligands.

Science.gov (United States)

Sansalone, Lorenzo; Tang, Sicheng; Zhang, Yang; Thapaliya, Ek Raj; Raymo, Françisco M; Garcia-Amorós, Jaume

2016-10-01

Photochromic or photocaged ligands can be anchored to the outer shell of semiconductor quantum dots in order to control the photophysical properties of these inorganic nanocrystals with optical stimulations. One of the two interconvertible states of the photoresponsive ligands can be designed to accept either an electron or energy from the excited quantum dots and quench their luminescence. Under these conditions, the reversible transformations of photochromic ligands or the irreversible cleavage of photocaged counterparts translates into the possibility to switch luminescence with external control. As an alternative to regulating the photophysics of a quantum dot via the photochemistry of its ligands, the photochemistry of the latter can be controlled by relying on the photophysics of the former. The transfer of excitation energy from a quantum dot to a photocaged ligand populates the excited state of the species adsorbed on the nanocrystal to induce a photochemical reaction. This mechanism, in conjunction with the large two-photon absorption cross section of quantum dots, can be exploited to release nitric oxide or to generate singlet oxygen under near-infrared irradiation. Thus, the combination of semiconductor quantum dots and photoresponsive ligands offers the opportunity to assemble nanostructured constructs with specific functions on the basis of electron or energy transfer processes. The photoswitchable luminescence and ability to photoinduce the release of reactive chemicals, associated with the resulting systems, can be particularly valuable in biomedical research and can, ultimately, lead to the realization of imaging probes for diagnostic applications as well as to therapeutic agents for the treatment of cancer.

Second-Order Systems of ODEs Admitting Three-Dimensional Lie Algebras and Integrability

Directory of Open Access Journals (Sweden)

Muhammad Ayub

2013-01-01

the case of k≥3. We discuss the singular invariant representations of canonical forms for systems of two second-order ODEs admitting three-dimensional Lie algebras. Furthermore, we give an integration procedure for canonical forms for systems of two second-order ODEs admitting three-dimensional Lie algebras which comprises of two approaches, namely, division into four types I, II, III, and IV and that of integrability of the invariant representations. We prove that if a system of two second-order ODEs has a three-dimensional solvable Lie algebra, then, its general solution can be obtained from a partially linear, partially coupled or reduced invariantly represented system of equations. A natural extension of this result is provided for a system of two kth-order (k≥3 ODEs. We present illustrative examples of familiar integrable physical systems which admit three-dimensional Lie algebras such as the classical Kepler problem and the generalized Ermakov systems that give rise to closed trajectories.

Study on infrared multiphoton excitation of the linear triatomic molecule by the Lie-algebra approach

International Nuclear Information System (INIS)

Feng, H.; Zheng, Y.; Ding, S.

2007-01-01

Infrared multiphoton vibrational excitation of the linear triatomic molecule has been studied using the quadratic anharmonic Lie-algebra model, unitary transformations, and Magnus approximation. An explicit Lie-algebra expression for the vibrational transition probability is obtained by using a Lie-algebra approach. This explicit Lie-algebra expressions for time-evolution operator and vibrational transition probabilities make the computation clearer and easier. The infrared multiphoton vibrational excitation of the DCN linear tri-atomic molecule is discussed as an example

Lie-admissible structure of Hamilton's original equations with external terms

International Nuclear Information System (INIS)

Santilli, R.M.

1991-09-01

As a necessary additional step in preparation of our operator studies of closed nonhamiltonian systems, in this note we consider the algebraic structure of the original equations proposed by Lagrange and Hamilton, those with external terms representing precisely the contact nonpotential forces of the interior dynamical problem. We show that the brackets of the theory violate the conditions to characterize any algebra. Nevertheless, when properly written, they characterize a covering of the Lie-isotopic algebras called Lie-admissible algebras. It is indicated that a similar occurrence exists for conventional operator treatments, e.g. for nonconservative nuclear cases characterized by nonhermitean Hamiltonians. This occurrence then prevents a rigorous treatment of basic notions, such as that of angular momentum and spin spin, which are centrally dependent on the existence of a consistent algebraic structure. The emergence of the Lie-admissible algebras is therefore expected to be unavoidable for any rigorous operator treatment of open systems with nonlinear, nonlocal and nonhamiltonian external forces. (author). 14 refs, 1 fig

Invariant differential operators for non-compact Lie groups: an introduction

International Nuclear Information System (INIS)

Dobrev, V.K.

2015-01-01

In the present paper we review the progress of the project of classification and construction of invariant differential operators for non-compact semisimple Lie groups. Our starting points is the class of algebras, which we called earlier 'conformal Lie algebras' (CLA), which have very similar properties to the conformal algebras of Minkowski space-time, though our aim is to go beyond this class in a natural way. For this we introduced recently the new notion of parabolic relation between two non-compact semisimple Lie algebras G and G' that have the same complexification and possess maximal parabolic subalgebras with the same complexification. In the present paper we consider in detail the orthogonal algebras so(p,q) all of which are parabolically related to the conformal algebra so(n,2) with p+q=n+2, the parabolic subalgebras including the Lorentz subalgebra so(n-1,1) and its analogs so(p-1,q-1)

Discovering protein-ligand chalcogen bonding in the protein data bank using endocyclic sulfur-containing heterocycles as ligand search subsets.

Science.gov (United States)

Mitchell, Miguel O

2017-09-24

The chalcogen bond, the noncovalent, electrostatic attraction between covalently bonded atoms in group 16 and Lewis bases, is present in protein-ligand interactions based on X-ray structures deposited in the Protein Data Bank (PDB). Discovering protein-ligand chalcogen bonding in the PDB employed a strategy that focused on searching the database for protein complexes of five-membered, heterocyclic ligands containing endocyclic sulfur with endo electron-withdrawing groups (isothiazoles; thiazoles; 1,2,3-, 1,2.4-, 1,2,5-, 1,3,4-thiadiazoles) and thiophenes with exo electron-withdrawing groups, e.g., 2-chloro, 2-bromo, 2-amino, 2-alkylthio. Out of 930 ligands investigated, 33 or 3.5% have protein-ligand S---O interactions of which 31 are chalcogen bonds and two appear to be S---HO hydrogen bonds. The bond angles for some of the chalcogen bonds found in the PDB are less than 90°, and an electrostatic model is proposed to explain this phenomenon.

Expansion in finite simple groups of Lie type

CERN Document Server

Tao, Terence

2015-01-01

Expander graphs are an important tool in theoretical computer science, geometric group theory, probability, and number theory. Furthermore, the techniques used to rigorously establish the expansion property of a graph draw from such diverse areas of mathematics as representation theory, algebraic geometry, and arithmetic combinatorics. This text focuses on the latter topic in the important case of Cayley graphs on finite groups of Lie type, developing tools such as Kazhdan's property (T), quasirandomness, product estimates, escape from subvarieties, and the Balog-Szemerédi-Gowers lemma. Applications to the affine sieve of Bourgain, Gamburd, and Sarnak are also given. The material is largely self-contained, with additional sections on the general theory of expanders, spectral theory, Lie theory, and the Lang-Weil bound, as well as numerous exercises and other optional material.

The Jordan structure of lie and Kac-Moody algebras

International Nuclear Information System (INIS)

Ferreira, L.A.; Gomes, J.F.; Teotonio Sobrinho, P.; Zimerman, A.H.

1989-01-01

A precise relation between the structures of Lie and Jordan algebras by presenting a method of constructing one type of algebra from the other is established. The method differs in some aspects of the Tits construction and Jordan pairs. The examples of the Lie algebras associated to simple Jordan algebras M m (n ) and Clifford algebras are discussed in detail. This approach will shed light on the role of the realizations of Jordan algebras through some types of Fermi fields used in the construction of Kac-Moodey and Virasoro algebras as well as its relevance in the study of some aspects of conformal fields theories. (author)

Growth of some varieties of Lie superalgebras

International Nuclear Information System (INIS)

Zaicev, M V; Mishchenko, S P

2007-01-01

We study numerical characteristics of varieties of Lie superalgebras and, in particular, the growth of codimensions. An example of an insoluble variety of almost polynomial growth is constructed. We prove that the exponent of this variety is equal to three and calculate the growth exponents for two earlier known soluble varieties

Associative and Lie deformations of Poisson algebras

OpenAIRE

Remm, Elisabeth

2011-01-01

Considering a Poisson algebra as a non associative algebra satisfying the Markl-Remm identity, we study deformations of Poisson algebras as deformations of this non associative algebra. This gives a natural interpretation of deformations which preserves the underlying associative structure and we study deformations which preserve the underlying Lie algebra.

Lie detection based on nonverbal expressions - study of the Czech Republic Police employees

Directory of Open Access Journals (Sweden)

Hedvika Boukalová

2014-12-01

Full Text Available Lie detection based on nonverbal behavior is not a standard method, it is an intuitive process, applied by lay persons, but also professionals. Some of the major sources (e.g. widespread Interrogation Manual by F. Inbau et al., 2004 offer clear recommendations about the nonverbal behavior of liars to investigators of serious crime. These findings are not supported by the research, moreover they can lead to lowering the ability to detect lie (Blair, Kooi 2004. Another topic is mapping the skills of professionals (police officers, members of the secret services and non-specialists to detect lies by nonverbal signs. Across the studies (with few exceptions a low performance in the task of detecting lies by nonverbal expressions (Ekman P., 1996; Vrij, 2004 and others is found. The levels of success are usually around the level of chance. The potential reasons for such results are analyzed (e.g. Blair, Kooi, 2004. However a group of psychologists led by P. Ekman and M. O'Sullivan (O'Sullivan, 2007 managed to find in their years lasting research a group of people whose ability to detect lies is well above the population average. This group is diverse in terms of age, interests and professions, all of them come from the USA. There were certain common features found in this group and also a focus on similar phenomena in the detection of lying. The main goal and research question is to find out: what is the success rate of differentiation between lies and truths in this specific professional group of Czech population, is it the same or different from the results reported in the context of available resources. The research will focus on the ability of respondents to determine the truth or deceit on the basis of non-verbal and paraverbal expressions of observed subjects, with focus on specific professional groups - mainly police workers. We assume, that the police officers are frequently in the contact with people, who are not willing to reveal critical

A tandem regression-outlier analysis of a ligand cellular system for key structural modifications around ligand binding.

Science.gov (United States)

Lin, Ying-Ting

2013-04-30

A tandem technique of hard equipment is often used for the chemical analysis of a single cell to first isolate and then detect the wanted identities. The first part is the separation of wanted chemicals from the bulk of a cell; the second part is the actual detection of the important identities. To identify the key structural modifications around ligand binding, the present study aims to develop a counterpart of tandem technique for cheminformatics. A statistical regression and its outliers act as a computational technique for separation. A PPARγ (peroxisome proliferator-activated receptor gamma) agonist cellular system was subjected to such an investigation. Results show that this tandem regression-outlier analysis, or the prioritization of the context equations tagged with features of the outliers, is an effective regression technique of cheminformatics to detect key structural modifications, as well as their tendency of impact to ligand binding. The key structural modifications around ligand binding are effectively extracted or characterized out of cellular reactions. This is because molecular binding is the paramount factor in such ligand cellular system and key structural modifications around ligand binding are expected to create outliers. Therefore, such outliers can be captured by this tandem regression-outlier analysis.

Synthesis and crystal structure of two lead (II) complexes with 1,10-phenanthroline ligand

International Nuclear Information System (INIS)

Olivera, Fiorella L.; Santillan, Guillermo A.

2012-01-01

Two coordination complexes have been synthesized by the reaction of lead nitrate (II) with 1,10-phenanthroline in methanol/water. The crystals of these complexes were obtained by using the diffusion method and structurally characterized by X-ray single crystal diffraction. Both complexes crystallized in the monoclinic space group P2 1 /c. The analysis by crystal X-ray diffraction reveals that in both complexes the coordination around the lead (II) ion is a distorted octahedral structure where the ion is bonded to the heterocyclic nitrogen atoms of chelating ligand 1,10-phenanthroline, three oxygen atoms of three nitrate groups and one oxygen from the water molecule. The difference between the complexes lies in the way of nitrate ion in presence of carboxylic acid aromatics. In addition, the crystal structure of complexes can be regarded as a 3D coordination polymer through Pb-O weak interactions, hydrogen bonds and π-π stacking interactions. (author).

Decay modes of high-lying single-particle states in [sup 209]Pb

Energy Technology Data Exchange (ETDEWEB)

Beaumel, D.; Fortier, S.; Gales, S.; Guillot, J.; Langevin-Joliot, H.; Laurent, H.; Maison, J.M.; Vernotte, J.; Bordewijk, J.A.; Brandenburg, S.; Krasznahorkay, A.; Crawley, G.M.; Massolo, C.P.; Renteria, M. (Institut de Physique Nucleaire, Institut National de Physique Nucleaire et de Physique des Particules Centre National de la Recherche Scientifique, 91406 Orsay Cedex (France) Kernfysisch Versneller Instituut, 9747AA Groningen (Netherlands) National Superconducting Cyclotron Laboratory, Michigan State University, East Lansing, Michigan 48824 (United States) Departamento de Fisica, Fac. Cs. Exactas, Universidad Nacional de La Plata, CC No. 67, 1900 La Plata (Argentina))

1994-05-01

The neutron decay of high-lying single-particle states in [sup 209]Pb excited by means of the ([alpha],[sup 3]He) reaction has been investigated at 122 MeV incident energy using a multidetector array. The high spin values of these states, inferred from previous inclusive experiments, are confirmed by the present data involving angular correlation measurements and the determination of branching ratios to low lying levels in [sup 208]Pb. The structure located between 8.5 and 12 MeV excitation energy in [sup 209]Pb displays large departures from a pure statistical decay with significant direct feeding of the low-lying collective states (3[sup [minus

Low Dimensional Vessiot-Guldberg-Lie Algebras of Second-Order Ordinary Differential Equations

Directory of Open Access Journals (Sweden)

Rutwig Campoamor-Stursberg

2016-03-01

Full Text Available A direct approach to non-linear second-order ordinary differential equations admitting a superposition principle is developed by means of Vessiot-Guldberg-Lie algebras of a dimension not exceeding three. This procedure allows us to describe generic types of second-order ordinary differential equations subjected to some constraints and admitting a given Lie algebra as Vessiot-Guldberg-Lie algebra. In particular, well-known types, such as the Milne-Pinney or Kummer-Schwarz equations, are recovered as special cases of this classification. The analogous problem for systems of second-order differential equations in the real plane is considered for a special case that enlarges the generalized Ermakov systems.

An introduction of gauge field by the Lie-isotopic lifting of the Hilbert space

International Nuclear Information System (INIS)

Nishioka, M.

1984-01-01

It is introduced the gauge field by the Lie-isotopic lifting of the Hilbert space. Our method is different from other's in that the commutator between the isotropic element and the generators of the Lie algebra does not vanish in our case, but vanishes in other cases. Our method uses the Lie-isotopic lifting of the Hilbert space, but others do not use it

An empirical test of the decision to lie component of the Activation-Decision-Construction-Action Theory (ADCAT).

Science.gov (United States)

Masip, Jaume; Blandón-Gitlin, Iris; de la Riva, Clara; Herrero, Carmen

2016-09-01

Meta-analyses reveal that behavioral differences between liars and truth tellers are small. To facilitate lie detection, researchers are currently developing interviewing approaches to increase these differences. Some of these approaches assume that lying is cognitively more difficult than truth telling; however, they are not based on specific cognitive theories of lie production, which are rare. Here we examined one existing theory, Walczyk et al.'s (2014) Activation-Decision-Construction-Action Theory (ADCAT). We tested the Decision component. According to ADCAT, people decide whether to lie or tell the truth as if they were using a specific mathematical formula to calculate the motivation to lie from (a) the probability of a number of outcomes derived from lying vs. telling the truth, and (b) the costs/benefits associated with each outcome. In this study, participants read several hypothetical scenarios and indicated whether they would lie or tell the truth in each scenario (Questionnaire 1). Next, they answered several questions about the consequences of lying vs. telling the truth in each scenario, and rated the probability and valence of each consequence (Questionnaire 2). Significant associations were found between the participants' dichotomous decision to lie/tell the truth in Questionnaire 1 and their motivation to lie scores calculated from the Questionnaire 2 data. However, interestingly, whereas the expected consequences of truth telling were associated with the decision to lie vs. tell the truth, the expected consequences of lying were not. Suggestions are made to refine ADCAT, which can be a useful theoretical framework to guide deception research. Copyright © 2016 Elsevier B.V. All rights reserved.

-Pincer Ligand Family through Ligand Post-Modification

KAUST Repository

Huang, Mei-Hui; Hu, Jinsong; Huang, Kuo-Wei

2017-01-01

A series of air-stable nickel complexes containing triazine-based PN3P-pincer ligands were synthesized and fully characterized. Complex 3 contains a de-aromatized central triazine ring from the deprotonation of one of the N–H arms. With a post-modification strategy, the Me-PN3P*NiCl complex (3) could be converted into a new class of diimine–traizine PN3P-pincer nickel complexes.

-Pincer Ligand Family through Ligand Post-Modification

KAUST Repository

Huang, Mei-Hui

2017-10-02

A series of air-stable nickel complexes containing triazine-based PN3P-pincer ligands were synthesized and fully characterized. Complex 3 contains a de-aromatized central triazine ring from the deprotonation of one of the N–H arms. With a post-modification strategy, the Me-PN3P*NiCl complex (3) could be converted into a new class of diimine–traizine PN3P-pincer nickel complexes.

Database of ligand-induced domain movements in enzymes

Directory of Open Access Journals (Sweden)

Hayward Steven

2009-03-01

Full Text Available Abstract Background Conformational change induced by the binding of a substrate or coenzyme is a poorly understood stage in the process of enzyme catalysed reactions. For enzymes that exhibit a domain movement, the conformational change can be clearly characterized and therefore the opportunity exists to gain an understanding of the mechanisms involved. The development of the non-redundant database of protein domain movements contains examples of ligand-induced domain movements in enzymes, but this valuable data has remained unexploited. Description The domain movements in the non-redundant database of protein domain movements are those found by applying the DynDom program to pairs of crystallographic structures contained in Protein Data Bank files. For each pair of structures cross-checking ligands in their Protein Data Bank files with the KEGG-LIGAND database and using methods that search for ligands that contact the enzyme in one conformation but not the other, the non-redundant database of protein domain movements was refined down to a set of 203 enzymes where a domain movement is apparently triggered by the binding of a functional ligand. For these cases, ligand binding information, including hydrogen bonds and salt-bridges between the ligand and specific residues on the enzyme is presented in the context of dynamical information such as the regions that form the dynamic domains, the hinge bending residues, and the hinge axes. Conclusion The presentation at a single website of data on interactions between a ligand and specific residues on the enzyme alongside data on the movement that these interactions induce, should lead to new insights into the mechanisms of these enzymes in particular, and help in trying to understand the general process of ligand-induced domain closure in enzymes. The website can be found at: http://www.cmp.uea.ac.uk/dyndom/enzymeList.do

Receptor-ligand binding sites and virtual screening.

Science.gov (United States)

Hattotuwagama, Channa K; Davies, Matthew N; Flower, Darren R

2006-01-01

Within the pharmaceutical industry, the ultimate source of continuing profitability is the unremitting process of drug discovery. To be profitable, drugs must be marketable: legally novel, safe and relatively free of side effects, efficacious, and ideally inexpensive to produce. While drug discovery was once typified by a haphazard and empirical process, it is now increasingly driven by both knowledge of the receptor-mediated basis of disease and how drug molecules interact with receptors and the wider physiome. Medicinal chemistry postulates that to understand a congeneric ligand series, or set thereof, is to understand the nature and requirements of a ligand binding site. Likewise, structural molecular biology posits that to understand a binding site is to understand the nature of ligands bound therein. Reality sits somewhere between these extremes, yet subsumes them both. Complementary to rules of ligand design, arising through decades of medicinal chemistry, structural biology and computational chemistry are able to elucidate the nature of binding site-ligand interactions, facilitating, at both pragmatic and conceptual levels, the drug discovery process.

Block (or Hamiltonian) Lie Symmetry of Dispersionless D-Type Drinfeld–Sokolov Hierarchy

International Nuclear Information System (INIS)

Li Chuan-Zhong; He Jing-Song; Su Yu-Cai

2014-01-01

In this paper, the dispersionless D-type Drinfeld–Sokolov hierarchy, i.e. a reduction of the dispersionless two-component BKP hierarchy, is studied. The additional symmetry flows of this hierarchy are presented. These flows form an infinite-dimensional Lie algebra of Block type as well as a Lie algebra of Hamiltonian type

The affinity plutonium(IV) for nitrogen donor ligands

International Nuclear Information System (INIS)

Jarvis, N.V.; Hancock, R.D.

1994-01-01

Established ligand design principles are used to predict the solution chemistry of Pu(IV) with nitrogen donor ligands which do not contain carboxylate donors. pK a 's of the nitrogen donors are lowered by addition of hydroxyalkyl groups causing Pu(IV) to have a greater affinity for these ligands than for hydroxide. Potentiometric studies using the ligands N,N,N'N',N''-pentakis(2-hydroxypropyl)-1,4,7-triazaheptane; N,N,N',N',N''-pentakis(2-hydroxyethyl)-1,4,7-triazaheptane; N,N,N',N',N'-tetrakis(2-hydroxyethyl)-1,2-diaminoethane; N,N,N',N'-tetrakis(2-hydroxyethyl)-trans-1,2-diaminocyclohexane; 1,4,8,11-tetrakis(2-hydroxyethyl)-1,4,8,11-tetraazacyclotetradecane and N,N-bis(2-hydroxyethyl)glycine with Pu(IV) showed that Pu(IV) has a considerable aqueous solution chemistry with these ligands. Data were processed by the ESTA library of programs and stability constants for all the systems are reported. Implications for selective ligand design for Pu(IV) are discussed. (orig.)

Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions

KAUST Repository

Bealing, Clive R.

2012-03-27

Density functional calculations for the binding energy of oleic acid-based ligands on Pb-rich {100} and {111} facets of PbSe nanocrystals determine the surface energies as a function of ligand coverage. Oleic acid is expected to bind to the nanocrystal surface in the form of lead oleate. The Wulff construction predicts the thermodynamic equilibrium shape of the PbSe nanocrystals. The equilibrium shape is a function of the ligand surface coverage, which can be controlled by changing the concentration of oleic acid during synthesis. The different binding energy of the ligand on the {100} and {111} facets results in different equilibrium ligand coverages on the facets, and a transition in the equilibrium shape from octahedral to cubic is predicted when increasing the ligand concentration during synthesis. © 2012 American Chemical Society.

Mixed ligand chelates of rare earths in aqueous solution

International Nuclear Information System (INIS)

Lakhani, S.U.; Thakur, G.S.; Sangal, S.P.

1981-01-01

Mixed ligand chelates of the 1:1 trivalent lanthanoids-EDTA, HEDTA and NTA chelates-1, 2-Dihydroxybenzene (Pyrocatechol) have been investigated at 35degC and 0.2 M ionic strength maintained by NaC10 4 . The formation of mixed ligand chelates has been found in all cases. The formation of mixed ligand chelates with EDTA shows the coordination number of lanthanoids to be eight, while the mixed ligand chelates with HEDTA and NTA shows the coordination number to be seven and six respectively. The stability constants of mixed ligand chelates are smaller than the binary complexes. The order of stability constants with respect to primary ligands follows the order NTA>HEDTA>EDTA. With respect to metal ions the stability constants increases with the decrease in ionic radii such as Gd< Er< Yb. (author)

Calculating the mean time to capture for tethered ligands and its effect on the chemical equilibrium of bound ligand pairs.

Science.gov (United States)

Shen, Lu; Decker, Caitlin G; Maynard, Heather D; Levine, Alex J

2016-09-01

We present here the calculation of the mean time to capture of a tethered ligand to the receptor. This calculation is then used to determine the shift in the partitioning between (1) free, (2) singly bound, and (3) doubly bound ligands in chemical equilibrium as a function of the length of the tether. These calculations are used in the research article Fibroblast Growth Factor 2 Dimer with Superagonist in vitro Activity Improves Granulation Tissue Formation During Wound Healing (Decker et al., in press [1]) to explain quantitatively how changes in polymeric linker length in the ligand dimers modifies the efficacy of these molecules relative to that of free ligands.

Gruppi, anelli di Lie e teoria della coomologia

CERN Document Server

Zappa, G

2011-01-01

This book includes: R. Baer: Complementation in finite gropus; M. Lazard: Groupes, anneaux de Lie et probleme de Burnside; J. Tits: Sur les groupes algebriques afffines; Theoremes fondamentaux de structure; and, Classification des groupes semisimples et geometries associees.

Analytic parameter dependence of Harish-Chandra modules for real reductive Lie groups - a family affair

NARCIS (Netherlands)

van der Noort, V.

2009-01-01

This thesis is written in the subfield of mathematics known as representation theory of real reductive Lie groups. Let G be a Lie group in the Harish-Chandra class with maximal compact subgroup K and Lie algebra g. Let Omega be a connected complex manifold. By a family of G-representations

Importance of the pharmacological profile of the bound ligand in enrichment on nuclear receptors: toward the use of experimentally validated decoy ligands.

Science.gov (United States)

Lagarde, Nathalie; Zagury, Jean-François; Montes, Matthieu

2014-10-27

The evaluation of virtual ligand screening methods is of major importance to ensure their reliability. Taking into account the agonist/antagonist pharmacological profile should improve the quality of the benchmarking data sets since ligand binding can induce conformational changes in the nuclear receptor structure and such changes may vary according to the agonist/antagonist ligand profile. We indeed found that splitting the agonist and antagonist ligands into two separate data sets for a given nuclear receptor target significantly enhances the quality of the evaluation. The pharmacological profile of the ligand bound in the binding site of the target structure was also found to be an additional critical parameter. We also illustrate that active compound data sets for a given pharmacological activity can be used as a set of experimentally validated decoy ligands for another pharmacological activity to ensure a reliable and challenging evaluation of virtual screening methods.

Expression of nociceptive ligands in canine osteosarcoma.

Science.gov (United States)

Shor, S; Fadl-Alla, B A; Pondenis, H C; Zhang, X; Wycislo, K L; Lezmi, S; Fan, T M

2015-01-01

Canine osteosarcoma (OS) is associated with localized pain as a result of tissue injury from tumor infiltration and peritumoral inflammation. Malignant bone pain is caused by stimulation of peripheral pain receptors, termed nociceptors, which reside in the localized tumor microenvironment, including the periosteal and intramedullary bone cavities. Several nociceptive ligands have been determined to participate directly or indirectly in generating bone pain associated with diverse skeletal abnormalities. Canine OS cells actively produce nociceptive ligands with the capacity to directly or indirectly activate peripheral pain receptors residing in the bone tumor microenvironment. Ten dogs with appendicular OS. Expression of nerve growth factor, endothelin-1, and microsomal prostaglandin E synthase-1 was characterized in OS cell lines and naturally occurring OS samples. In 10 dogs with OS, circulating concentrations of nociceptive ligands were quantified and correlated with subjective pain scores and tumor volume in patients treated with standardized palliative therapies. Canine OS cells express and secrete nerve growth factor, endothelin-1, and prostaglandin E2. Naturally occurring OS samples uniformly express nociceptive ligands. In a subset of OS-bearing dogs, circulating nociceptive ligand concentrations were detectable but failed to correlate with pain status. Localized foci of nerve terminal proliferation were identified in a minority of primary bone tumor samples. Canine OS cells express nociceptive ligands, potentially permitting active participation of OS cells in the generation of malignant bone pain. Specific inhibitors of nociceptive ligand signaling pathways might improve pain control in dogs with OS. Copyright © 2015 The Authors. Journal of Veterinary Internal Medicine published by Wiley Periodicals, Inc. on behalf of American College of Veterinary Internal Medicine.

Unicorns or Tiger Woods: are lie detection experts myths or rarities? A response to on lie detection "wizards" by Bond and Uysal.

Science.gov (United States)

O'Sullivan, Maureen

2007-02-01

Bond and Uysal (this issue) complain that expert lie detectors identified by O'Sullivan and Ekman (2004) are statistical flukes. They ignore one class of experts we have identified and misrepresent the procedures we use to identify the others. They also question the psychometric validity of the measures and protocol used. Many of their points are addressed in the chapter they criticize. The fruitfulness of the O'Sullivan-Ekman protocol is illustrated with respect to improved identification of expert lie detectors, as well as a replicated pattern of errors made by experts from different professional groups. The statistical arguments offered confuse the theoretical use of the binomial with the empirical use of the normal distribution. Data are provided that may clarify this distinction.

On numerical characteristics of subvarieties for three varieties of Lie algebras

International Nuclear Information System (INIS)

Petrogradskii, V M

1999-01-01

Let V be a variety of Lie algebras. For each n we consider the dimension of the space of multilinear elements in n distinct letters of a free algebra of this variety. This gives rise to the codimension sequence c n (V). To study the exponential growth one defines the exponent of the variety. The variety of Lie algebras with nilpotent derived subalgebra N s A is known to have Exp(N s A)=s. Over a field of characteristic zero the exponent of every subvariety V subset of N s A is known to be an integer. We shall prove that this is true over any field. Unlike associative algebras, for varieties of Lie algebras it is typical to have superexponential growth for the codimension sequence. Earlier the author introduced a scale for measuring this growth. The following extreme property is established for two varieties AN 2 and A 3 . Any subvariety in each of them cannot be 'just slightly smaller' in terms of this scale. That is, either a subvariety lies at the same point of the scale as the variety itself, or it is situated substantially lower on the scale. These results are also established over an arbitrary field and without using the representation theory of symmetric groups

Single-trial lie detection using a combined fNIRS-polygraph system

Science.gov (United States)

Bhutta, M. Raheel; Hong, Melissa J.; Kim, Yun-Hee; Hong, Keum-Shik

2015-01-01

Deception is a human behavior that many people experience in daily life. It involves complex neuronal activities in addition to several physiological changes in the body. A polygraph, which can measure some of the physiological responses from the body, has been widely employed in lie-detection. Many researchers, however, believe that lie detection can become more precise if the neuronal changes that occur in the process of deception can be isolated and measured. In this study, we combine both measures (i.e., physiological and neuronal changes) for enhanced lie-detection. Specifically, to investigate the deception-related hemodynamic response, functional near-infrared spectroscopy (fNIRS) is applied at the prefrontal cortex besides a commercially available polygraph system. A mock crime scenario with a single-trial stimulus is set up as a deception protocol. The acquired data are classified into “true” and “lie” classes based on the fNIRS-based hemoglobin-concentration changes and polygraph-based physiological signal changes. Linear discriminant analysis is utilized as a classifier. The results indicate that the combined fNIRS-polygraph system delivers much higher classification accuracy than that of a singular system. This study demonstrates a plausible solution toward single-trial lie-detection by combining fNIRS and the polygraph. PMID:26082733

A Versatile Dinucleating Ligand Containing Sulfonamide Groups

DEFF Research Database (Denmark)

Sundberg, Jonas; Witt, Hannes; Cameron, Lisa

2014-01-01

ligand can be prepared in aqueous solutions using only divalent metal ions. Two of the copper(II) complexes, [Cu2(psmp)(OH)] and [Cu2(psmp)(OAc)2]-, demonstrate the anticipated 1:2 ligand/metal stoichiometry and show that the dimetallic binding site created for exogenous ligands possesses high inherent...... of antiferromagnetic coupling. This is corroborated computationally by broken-symmetry density functional theory, which for isotropic modeling of the coupling predicts an antiferromagnetic coupling strength of J = 70.5 cm-1....

Decay modes of high-lying single-particle states in 209Pb

International Nuclear Information System (INIS)

Beaumel, D.; Fortier, S.; Gales, S.; Guillot, J.; Crawley, G.M.; Massolo, C.P.; Renteria, M.

1993-01-01

The neutron decay of high-lying single-particle states in 209 Pb excited by means of the (α, 3 He) reaction has been investigated at 122 MeV incident energy using the multidetector array EDEN. The high spin values of these states, inferred from previous inclusive experiments, are confirmed by the present data involving angular correlation measurements and the determination of branching ratios to low lying levels in 208 Pb. The structure located between 8.5 and 12 MeV excitation energy in 209 Pb displays large departures from a pure statistical decay with significant direct feeding of the low-lying collective states (3 - ,5 - ) of 208 Pb. At higher excitation energy up to 20 MeV, the measured neutron decay is in agreement with the predictions of the statistical model. (authors). 24 refs., 16 figs., 2 tabs

The eyes don't have it: lie detection and Neuro-Linguistic Programming.

Directory of Open Access Journals (Sweden)

Richard Wiseman

Full Text Available Proponents of Neuro-Linguistic Programming (NLP claim that certain eye-movements are reliable indicators of lying. According to this notion, a person looking up to their right suggests a lie whereas looking up to their left is indicative of truth telling. Despite widespread belief in this claim, no previous research has examined its validity. In Study 1 the eye movements of participants who were lying or telling the truth were coded, but did not match the NLP patterning. In Study 2 one group of participants were told about the NLP eye-movement hypothesis whilst a second control group were not. Both groups then undertook a lie detection test. No significant differences emerged between the two groups. Study 3 involved coding the eye movements of both liars and truth tellers taking part in high profile press conferences. Once again, no significant differences were discovered. Taken together the results of the three studies fail to support the claims of NLP. The theoretical and practical implications of these findings are discussed.

Implicit ligand theory for relative binding free energies

Science.gov (United States)

Nguyen, Trung Hai; Minh, David D. L.

2018-03-01

Implicit ligand theory enables noncovalent binding free energies to be calculated based on an exponential average of the binding potential of mean force (BPMF)—the binding free energy between a flexible ligand and rigid receptor—over a precomputed ensemble of receptor configurations. In the original formalism, receptor configurations were drawn from or reweighted to the apo ensemble. Here we show that BPMFs averaged over a holo ensemble yield binding free energies relative to the reference ligand that specifies the ensemble. When using receptor snapshots from an alchemical simulation with a single ligand, the new statistical estimator outperforms the original.

Introduction to geometric nonlinear control; Controllability and lie bracket

Energy Technology Data Exchange (ETDEWEB)

Jakubczyk, B [Institute of Mathematics, Polish Academy of Sciences, Warsaw (Poland)

2002-07-15

We present an introduction to the qualitative theory of nonlinear control systems, with the main emphasis on controllability properties of such systems. We introduce the differential geometric language of vector fields, Lie bracket, distributions, foliations etc. One of the basic tools is the orbit theorem of Stefan and Sussmann. We analyse the basic controllability problems and give criteria for complete controllability, accessibility and related properties, using certain Lie algebras of ve fields defined by the system. A problem of path approximation is considered as an application of the developed theory. We illustrate our considerations with examples of simple systems or systems appearing in applications. The notes start from an elementary level and are self-contained. (author)

Introduction to quantized LIE groups and algebras

International Nuclear Information System (INIS)

Tjin, T.

1992-01-01

In this paper, the authors give a self-contained introduction to the theory of quantum groups according to Drinfeld, highlighting the formal aspects as well as the applications to the Yang-Baxter equation and representation theory. Introductions to Hopf algebras, Poisson structures and deformation quantization are also provided. After defining Poisson Lie groups the authors study their relation to Lie bialgebras and the classical Yang-Baxter equation. Then the authors explain in detail the concept of quantization for them. As an example the quantization of sl 2 is explicitly carried out. Next, the authors show how quantum groups are related to the Yang-Baxter equation and how they can be used to solve it. Using the quantum double construction, the authors explicitly construct the universal R matrix for the quantum sl 2 algebra. In the last section, the authors deduce all finite-dimensional irreducible representations for q a root of unity. The authors also give their tensor product decomposition (fusion rules), which is relevant to conformal field theory

Moral is political Notions of ideal citizenship in Lie Kim Hok’s Hikajat Khonghoetjoe

Directory of Open Access Journals (Sweden)

Evi Sutrisno

2017-04-01

Full Text Available This paper argues that the Hikajat Khonghoetjoe (The life story of Confucius, written by Lie Kim Hok in 1897, is a medium to propose modern ideas of flexible subjectivity, cosmopolitanism, active citizenship and the concepts of good governance to the Chinese Peranakans who experienced political and racial discrimination under Dutch colonization. Using the figure of Confucius, Lie aimed to cultivate virtuous subjects who apply their faith and morality in political sphere. He intended to raise political awareness and rights among the Chinese as colonial subjects and to valorize their bargaining power with the Dutch colonial government. By introducing Confucianism, Lie proposed that the Chinese reconnect themselves with China as an alternative patronage which could subvert White supremacy. Instead of using sources in Chinese, Lie translated the biography of Confucius from the European texts. In crafting his story, Lie applied conglomerate authorship, a technique commonly practised by Malay authors. It allowed him to select, combine and appropriate the source texts. To justify that Confucius' virtue and his teaching were superb and are applicable to contemporary life, Lie borrowed and emphasized European writers’ high appraisal of Confucianism, instead of using his own arguments and opinions. I call this writing technique “indirect agency”.

Are individuals with higher psychopathic traits better learners at lying? Behavioural and neural evidence.

Science.gov (United States)

Shao, R; Lee, T M C

2017-07-25

High psychopathy is characterized by untruthfulness and manipulativeness. However, existing evidence on higher propensity or capacity to lie among non-incarcerated high-psychopathic individuals is equivocal. Of particular importance, no research has investigated whether greater psychopathic tendency is associated with better 'trainability' of lying. An understanding of whether the neurobehavioral processes of lying are modifiable through practice offers significant theoretical and practical implications. By employing a longitudinal design involving university students with varying degrees of psychopathic traits, we successfully demonstrate that the performance speed of lying about face familiarity significantly improved following two sessions of practice, which occurred only among those with higher, but not lower, levels of psychopathic traits. Furthermore, this behavioural improvement associated with higher psychopathic tendency was predicted by a reduction in lying-related neural signals and by functional connectivity changes in the frontoparietal and cerebellum networks. Our findings provide novel and pivotal evidence suggesting that psychopathic traits are the key modulating factors of the plasticity of both behavioural and neural processes underpinning lying. These findings broadly support conceptualization of high-functioning individuals with higher psychopathic traits as having preserved, or arguably superior, functioning in neural networks implicated in cognitive executive processing, but deficiencies in affective neural processes, from a neuroplasticity perspective.

A new approach for categorizing pig lying behaviour based on a Delaunay triangulation method.

Science.gov (United States)

Nasirahmadi, A; Hensel, O; Edwards, S A; Sturm, B

2017-01-01

Machine vision-based monitoring of pig lying behaviour is a fast and non-intrusive approach that could be used to improve animal health and welfare. Four pens with 22 pigs in each were selected at a commercial pig farm and monitored for 15 days using top view cameras. Three thermal categories were selected relative to room setpoint temperature. An image processing technique based on Delaunay triangulation (DT) was utilized. Different lying patterns (close, normal and far) were defined regarding the perimeter of each DT triangle and the percentages of each lying pattern were obtained in each thermal category. A method using a multilayer perceptron (MLP) neural network, to automatically classify group lying behaviour of pigs into three thermal categories, was developed and tested for its feasibility. The DT features (mean value of perimeters, maximum and minimum length of sides of triangles) were calculated as inputs for the MLP classifier. The network was trained, validated and tested and the results revealed that MLP could classify lying features into the three thermal categories with high overall accuracy (95.6%). The technique indicates that a combination of image processing, MLP classification and mathematical modelling can be used as a precise method for quantifying pig lying behaviour in welfare investigations.

A discrete variational identity on semi-direct sums of Lie algebras

Energy Technology Data Exchange (ETDEWEB)

M, Wenxiu [Department of Mathematics and Statistics, University of South Florida, Tampa, FL 33620-5700 (United States)

2007-12-14

The discrete variational identity under general bilinear forms on semi-direct sums of Lie algebras is established. The constant {gamma} involved in the variational identity is determined through the corresponding solution to the stationary discrete zero-curvature equation. An application of the resulting variational identity to a class of semi-direct sums of Lie algebras in the Volterra lattice case furnishes Hamiltonian structures for the associated integrable couplings of the Volterra lattice hierarchy.

A discrete variational identity on semi-direct sums of Lie algebras

International Nuclear Information System (INIS)

M, Wenxiu

2007-01-01

The discrete variational identity under general bilinear forms on semi-direct sums of Lie algebras is established. The constant γ involved in the variational identity is determined through the corresponding solution to the stationary discrete zero-curvature equation. An application of the resulting variational identity to a class of semi-direct sums of Lie algebras in the Volterra lattice case furnishes Hamiltonian structures for the associated integrable couplings of the Volterra lattice hierarchy

Superior serum half life of albumin tagged TNF ligands

International Nuclear Information System (INIS)

Mueller, Nicole; Schneider, Britta; Pfizenmaier, Klaus; Wajant, Harald

2010-01-01

Due to their immune stimulating and apoptosis inducing properties, ligands of the TNF family attract increasing interest as therapeutic proteins. A general limitation of in vivo applications of recombinant soluble TNF ligands is their notoriously rapid clearance from circulation. To improve the serum half life of the TNF family members TNF, TWEAK and TRAIL, we genetically fused soluble variants of these molecules to human serum albumin (HSA). The serum albumin-TNF ligand fusion proteins were found to be of similar bioactivity as the corresponding HSA-less counterparts. Upon intravenous injection (i.v.), serum half life of HSA-TNF ligand fusion proteins, as determined by ELISA, was around 15 h as compared to approximately 1 h for all of the recombinant control TNF ligands without HSA domain. Moreover, serum samples collected 6 or 24 h after i.v. injection still contained high TNF ligand bioactivity, demonstrating that there is only limited degradation/inactivation of circulating HSA-TNF ligand fusion proteins in vivo. In a xenotransplantation model, significantly less of the HSA-TRAIL fusion protein compared to the respective control TRAIL protein was required to achieve inhibition of tumor growth indicating that the increased half life of HSA-TNF ligand fusion proteins translates into better therapeutic action in vivo. In conclusion, our data suggest that genetic fusion to serum albumin is a powerful and generally applicable mean to improve bioavailability and in vivo activity of TNF ligands.

Effects of electrostatic interactions on ligand dissociation kinetics

Science.gov (United States)

Erbaş, Aykut; de la Cruz, Monica Olvera; Marko, John F.

2018-02-01

We study unbinding of multivalent cationic ligands from oppositely charged polymeric binding sites sparsely grafted on a flat neutral substrate. Our molecular dynamics simulations are suggested by single-molecule studies of protein-DNA interactions. We consider univalent salt concentrations spanning roughly a 1000-fold range, together with various concentrations of excess ligands in solution. To reveal the ionic effects on unbinding kinetics of spontaneous and facilitated dissociation mechanisms, we treat electrostatic interactions both at a Debye-Hückel (DH) (or implicit ions, i.e., use of an electrostatic potential with a prescribed decay length) level and by the more precise approach of considering all ionic species explicitly in the simulations. We find that the DH approach systematically overestimates unbinding rates, relative to the calculations where all ion pairs are present explicitly in solution, although many aspects of the two types of calculation are qualitatively similar. For facilitated dissociation (FD) (acceleration of unbinding by free ligands in solution) explicit-ion simulations lead to unbinding at lower free-ligand concentrations. Our simulations predict a variety of FD regimes as a function of free-ligand and ion concentrations; a particularly interesting regime is at intermediate concentrations of ligands where nonelectrostatic binding strength controls FD. We conclude that explicit-ion electrostatic modeling is an essential component to quantitatively tackle problems in molecular ligand dissociation, including nucleic-acid-binding proteins.

[Supercomputer investigation of the protein-ligand system low-energy minima].

Science.gov (United States)

Oferkin, I V; Sulimov, A V; Katkova, E V; Kutov, D K; Grigoriev, F V; Kondakova, O A; Sulimov, V B

2015-01-01

The accuracy of the protein-ligand binding energy calculations and ligand positioning is strongly influenced by the choice of the docking target function. This work demonstrates the evaluation of the five different target functions used in docking: functions based on MMFF94 force field and functions based on PM7 quantum-chemical method accounting or without accounting the implicit solvent model (PCM, COSMO or SGB). For these purposes the ligand positions corresponding to the minima of the target function and the experimentally known ligand positions in the protein active site (crystal ligand positions) were compared. Each function was examined on the same test-set of 16 protein-ligand complexes. The new parallelized docking program FLM based on Monte Carlo search algorithm was developed to perform the comprehensive low-energy minima search and to calculate the protein-ligand binding energy. This study demonstrates that the docking target function based on the MMFF94 force field can be used to detect the crystal or near crystal positions of the ligand by the finding the low-energy local minima spectrum of the target function. The importance of solvent accounting in the docking process for the accurate ligand positioning is also shown. The accuracy of the ligand positioning as well as the correlation between the calculated and experimentally determined protein-ligand binding energies are improved when the MMFF94 force field is substituted by the new PM7 method with implicit solvent accounting.

Statistical Estimation of the Protein-Ligand Binding Free Energy Based On Direct Protein-Ligand Interaction Obtained by Molecular Dynamics Simulation

Directory of Open Access Journals (Sweden)

Haruki Nakamura

2012-09-01

Full Text Available We have developed a method for estimating protein-ligand binding free energy (DG based on the direct protein-ligand interaction obtained by a molecular dynamics simulation. Using this method, we estimated the DG value statistically by the average values of the van der Waals and electrostatic interactions between each amino acid of the target protein and the ligand molecule. In addition, we introduced fluctuations in the accessible surface area (ASA and dihedral angles of the protein-ligand complex system as the entropy terms of the DG estimation. The present method included the fluctuation term of structural change of the protein and the effective dielectric constant. We applied this method to 34 protein-ligand complex structures. As a result, the correlation coefficient between the experimental and calculated DG values was 0.81, and the average error of DG was 1.2 kcal/mol with the use of the fixed parameters. These results were obtained from a 2 nsec molecular dynamics simulation.

Test elements of direct sums and free products of free Lie algebras

Indian Academy of Sciences (India)

Abstract. We give a characterization of test elements of a direct sum of free Lie algebras in terms of test elements of the factors. In addition, we construct certain types of test elements and we prove that in a free product of free Lie algebras, product of the homogeneous test elements of the factors is also a test element.

Test elements of direct sums and free products of free Lie algebras

Indian Academy of Sciences (India)

We give a characterization of test elements of a direct sum of free Lie algebras in terms of test elements of the factors. In addition, we construct certain types of test elements and we prove that in a free product of free Lie algebras, product of the homogeneous test elements of the factors is also a test element.

Lie Algebras for Constructing Nonlinear Integrable Couplings

International Nuclear Information System (INIS)

Zhang Yufeng

2011-01-01

Two new explicit Lie algebras are introduced for which the nonlinear integrable couplings of the Giachetti-Johnson (GJ) hierarchy and the Yang hierarchy are obtained, respectively. By employing the variational identity their Hamiltonian structures are also generated. The approach presented in the paper can also provide nonlinear integrable couplings of other soliton hierarchies of evolution equations. (general)

Rational Ligand Design for U(VI) and Pu(IV)

International Nuclear Information System (INIS)

Szigethy, Geza

2009-01-01

Nuclear power is an attractive alternative to hydrocarbon-based energy production at a time when moving away from carbon-producing processes is widely accepted as a significant developmental need. Hence, the radioactive actinide power sources for this industry are necessarily becoming more widespread, which is accompanied by the increased risk of exposure to both biological and environmental systems. This, in turn, requires the development of technology designed to remove such radioactive threats efficiently and selectively from contaminated material, whether that be contained nuclear waste streams or the human body. Raymond and coworkers (University of California, Berkeley) have for decades investigated the interaction of biologically-inspired, hard Lewis-base ligands with high-valent, early-actinide cations. It has been established that such ligands bind strongly to the hard Lewis-acidic early actinides, and many poly-bidentate ligands have been developed and shown to be effective chelators of actinide contaminants in vivo. Work reported herein explores the effect of ligand geometry on the linear U(IV) dioxo dication (uranyl, UO 2 2+ ). The goal is to utilize rational ligand design to develop ligands that exhibit shape selectivity towards linear dioxo cations and provides thermodynamically favorable binding interactions. The uranyl complexes with a series of tetradentate 3-hydroxy-pyridin-2-one (3,2-HOPO) ligands were studied in both the crystalline state as well as in solution. Despite significant geometric differences, the uranyl affinities of these ligands vary only slightly but are better than DTPA, the only FDA-approved chelation therapy for actinide contamination. The terepthalamide (TAM) moiety was combined into tris-beidentate ligands with 1,2- and 3,2-HOPO moieties were combined into hexadentate ligands whose structural preferences and solution thermodynamics were measured with the uranyl cation. In addition to achieving coordinative saturation, these

Rational Ligand Design for U(VI) and Pu(IV)

Energy Technology Data Exchange (ETDEWEB)

Szigethy, Geza [Univ. of California, Berkeley, CA (United States)

2009-08-12

Nuclear power is an attractive alternative to hydrocarbon-based energy production at a time when moving away from carbon-producing processes is widely accepted as a significant developmental need. Hence, the radioactive actinide power sources for this industry are necessarily becoming more widespread, which is accompanied by the increased risk of exposure to both biological and environmental systems. This, in turn, requires the development of technology designed to remove such radioactive threats efficiently and selectively from contaminated material, whether that be contained nuclear waste streams or the human body. Raymond and coworkers (University of California, Berkeley) have for decades investigated the interaction of biologically-inspired, hard Lewis-base ligands with high-valent, early-actinide cations. It has been established that such ligands bind strongly to the hard Lewis-acidic early actinides, and many poly-bidentate ligands have been developed and shown to be effective chelators of actinide contaminants in vivo. Work reported herein explores the effect of ligand geometry on the linear U(IV) dioxo dication (uranyl, UO₂ ²⁺). The goal is to utilize rational ligand design to develop ligands that exhibit shape selectivity towards linear dioxo cations and provides thermodynamically favorable binding interactions. The uranyl complexes with a series of tetradentate 3-hydroxy-pyridin-2-one (3,2-HOPO) ligands were studied in both the crystalline state as well as in solution. Despite significant geometric differences, the uranyl affinities of these ligands vary only slightly but are better than DTPA, the only FDA-approved chelation therapy for actinide contamination. The terepthalamide (TAM) moiety was combined into tris-beidentate ligands with 1,2- and 3,2-HOPO moieties were combined into hexadentate ligands whose structural preferences and solution thermodynamics were measured with the uranyl cation. In addition to achieving coordinative

Cellular trafficking of quantum dot-ligand bioconjugates and their induction of changes in normal routing of unconjugated ligands

DEFF Research Database (Denmark)

Tekle, Christina; van Deurs, Bo; Sandvig, Kirsten

2008-01-01

Can quantum dots (Qdots) act as relevant intracellular probes to investigate routing of ligands in live cells? The intracellular trafficking of Qdots that were coupled to the plant toxin ricin, Shiga toxin, or the ligand transferrin (Tf) was studied by confocal fluorescence microscopy. The Tf...

Predicting Efficient Antenna Ligands for Tb(III) Emission

Energy Technology Data Exchange (ETDEWEB)

Samuel, Amanda P.S.; Xu, Jide; Raymond, Kenneth

2008-10-06

A series of highly luminescent Tb(III) complexes of para-substituted 2-hydroxyisophthalamide ligands (5LI-IAM-X) has been prepared (X = H, CH{sub 3}, (C=O)NHCH{sub 3}, SO{sub 3}{sup -}, NO{sub 2}, OCH{sub 3}, F, Cl, Br) to probe the effect of substituting the isophthalamide ring on ligand and Tb(III) emission in order to establish a method for predicting the effects of chromophore modification on Tb(III) luminescence. The energies of the ligand singlet and triplet excited states are found to increase linearly with the {pi}-withdrawing ability of the substituent. The experimental results are supported by time-dependent density functional theory (TD-DFT) calculations performed on model systems, which predict ligand singlet and triplet energies within {approx}5% of the experimental values. The quantum yield ({Phi}) values of the Tb(III) complex increases with the triplet energy of the ligand, which is in part due to the decreased non-radiative deactivation caused by thermal repopulation of the triplet. Together, the experimental and theoretical results serve as a predictive tool that can be used to guide the synthesis of ligands used to sensitize lanthanide luminescence.

Supramolecular architectures constructed using angular bipyridyl ligands

International Nuclear Information System (INIS)

Barnett, Sarah Ann

2003-01-01

This work details the synthesis and characterization of a series of coordination frameworks that are formed using bidentate angular N-donor ligands. Pyrimidine was reacted with metal(ll) nitrate salts. Reactions using Cd(NO 3 ) 2 receive particular focus and the analogous reactions using the linear ligand, pyrazine, were studied for comparison. In all cases, two-dimensional coordination networks were prepared. Structural diversity is observed for the Cd(ll) centres including metal-nitrate bridging. In contrast, first row transition metal nitrates form isostructural one-dimensional chains with only the bridging N-donor ligands generating polymeric propagation. The angular ligand, 2,4-bis(4-pyridyl)-1,3,5-triazine (dpt), was reacted with Cd(NO 3 ) 2 and Zn(NO 3 ) 2 . Whereas Zn(NO 3 ) 2 compounds exhibit solvent mediated polymorphism, a range of structures were obtained for the reactions with Cd(NO 3 ) 2 , including the first example of a doubly parallel interpenetrated 4.8 2 net. 4,7-phenanthroline, was reacted with various metal(ll) nitrates as well as cobalt(ll) and copper(ll) halides. The ability of 4,7-phenanthroline to act as both a N-donor ligand and a hydrogen bond acceptor has been discussed. Reactions of CuSCN with pyrimidine yield an unusual three-dimensional structure in which polymeric propagation is not a result of ligand bridging. The reaction of CuSCN with dpt yielded structural supramolecular isomers. (author)

On approximation of Lie groups by discrete subgroups

Indian Academy of Sciences (India)

1Department of Mathematics, Faculty of Sciences at Sfax, University of Sfax,. Route Soukra ... Let S (G) denote the space of discrete co-compact subgroup of a Lie group G. We ..... For example, it suffices to apply the following fact: The mapping.

Dynamic ligand-based pharmacophore modeling and virtual ...

Indian Academy of Sciences (India)

Five ligand-based pharmacophore models were generated from 40 different .... the Phase module of the Schrodinger program.35 Each model consisted of six types of ... ligand preparation included the OPLS_2005 force field and to retain the ...

Simple Lie algebras and Dynkin diagrams

International Nuclear Information System (INIS)

Buccella, F.

1983-01-01

The following theorem is studied: in a simple Lie algebra of rank p there are p positive roots such that all the other n-3p/2 positive roots are linear combinations of them with integer non negative coefficients. Dykin diagrams are built by representing the simple roots with circles and drawing a junction between the roots. Five exceptional algebras are studied, focusing on triple junction algebra, angular momentum algebra, weights of the representation, antisymmetric tensors, and subalgebras

Identification of VDR Antagonists among Nuclear Receptor Ligands Using Virtual Screening

Directory of Open Access Journals (Sweden)

Kelly Teske

2014-04-01

Full Text Available Herein, we described the development of two virtual screens to identify new vitamin D receptor (VDR antagonists among nuclear receptor (NR ligands. Therefore, a database of 14330 nuclear receptor ligands and their NR affinities was assembled using the online available “Binding Database.” Two different virtual screens were carried out in conjunction with a reported VDR crystal structure applying a stringent and less stringent pharmacophore model to filter docked NR ligand conformations. The pharmacophore models were based on the spatial orientation of the hydroxyl functionalities of VDR's natural ligands 1,25(OH2D3 and 25(OH2D3. The first virtual screen identified 32 NR ligands with a calculated free energy of VDR binding of more than -6.0 kJ/mol. All but nordihydroguaiaretic acid (NDGA are VDR ligands, which inhibited the interaction between VDR and coactivator peptide SRC2-3 with an IC50 value of 15.8 μM. The second screen identified 162 NR ligands with a calculated free energy of VDR binding of more than -6.0 kJ/mol. More than half of these ligands were developed to bind VDR followed by ERα/β ligands (26%, TRα/β ligands (7%, and LxRα/β ligands (7%. The binding between VDR and ERα ligand H6036 as well as TRα/β ligand triiodothyronine and a homoserine analog thereof was confirmed by fluorescence polarization.

Adélie penguin foraging location predicted by tidal regime switching.

Science.gov (United States)

Oliver, Matthew J; Irwin, Andrew; Moline, Mark A; Fraser, William; Patterson, Donna; Schofield, Oscar; Kohut, Josh

2013-01-01

Penguin foraging and breeding success depend on broad-scale environmental and local-scale hydrographic features of their habitat. We investigated the effect of local tidal currents on a population of Adélie penguins on Humble Is., Antarctica. We used satellite-tagged penguins, an autonomous underwater vehicle, and historical tidal records to model of penguin foraging locations over ten seasons. The bearing of tidal currents did not oscillate daily, but rather between diurnal and semidiurnal tidal regimes. Adélie penguins foraging locations changed in response to tidal regime switching, and not to daily tidal patterns. The hydrography and foraging patterns of Adélie penguins during these switching tidal regimes suggest that they are responding to changing prey availability, as they are concentrated and dispersed in nearby Palmer Deep by variable tidal forcing on weekly timescales, providing a link between local currents and the ecology of this predator.

Young Children's Self-Benefiting Lies and Their Relation to Executive Functioning and Theory of Mind

Science.gov (United States)

Fu, Genyue; Sai, Liyang; Yuan, Fang; Lee, Kang

2018-01-01

It is well established that children lie in different social contexts for various purposes from the age of 2 years. Surprisingly, little is known about whether very young children will spontaneously lie for personal gain, how self-benefiting lies emerge, and what cognitive factors affect the emergence of self-benefiting lies. To bridge this gap in…

Statistical and direct decay of high-lying single-particle excitations

International Nuclear Information System (INIS)

Gales, S.

1993-01-01

Transfer reactions induced by hadronic probes at intermediate energies have revealed a rich spectrum of high-lying excitations embedded in the nuclear continuum. The investigation of their decay properties is believed to be a severe test of their microscopic structure as predicted by microscopic nuclear models. In addition the degree of damping of these simple modes in the nuclear continuum can be obtained by means of the measured particle (n,p) decay branching ratios. The neutron and proton decay studies of high-lying single-particle states in heavy nuclei are presented. (author). 13 refs., 9 figs

Water oxidation catalyzed by mononuclear ruthenium complexes with a 2,2'-bipyridine-6,6'-dicarboxylate (bda) ligand: how ligand environment influences the catalytic behavior.

Science.gov (United States)

Staehle, Robert; Tong, Lianpeng; Wang, Lei; Duan, Lele; Fischer, Andreas; Ahlquist, Mårten S G; Sun, Licheng; Rau, Sven

2014-02-03

A new water oxidation catalyst [Ru(III)(bda)(mmi)(OH2)](CF3SO3) (2, H2bda = 2,2'-bipyridine-6,6'-dicarboxylic acid; mmi = 1,3-dimethylimidazolium-2-ylidene) containing an axial N-heterocyclic carbene ligand and one aqua ligand was synthesized and fully characterized. The kinetics of catalytic water oxidation by 2 were measured using stopped-flow technique, and key intermediates in the catalytic cycle were probed by density functional theory calculations. While analogous Ru-bda water oxidation catalysts [Ru(bda)L2] (L = pyridyl ligands) are supposed to catalyze water oxidation through a bimolecular coupling pathway, our study points out that 2, surprisingly, undergoes a single-site water nucleophilic attack (acid-base) pathway. The diversion of catalytic mechanisms is mainly ascribed to the different ligand environments, from nonaqua ligands to an aqua ligand. Findings in this work provide some critical proof for our previous hypothesis about how alternation of ancillary ligands of water oxidation catalysts influences their catalytic efficiency.

Systematic study of ligand structures of metal oxide EUV nanoparticle photoresists

KAUST Repository

Jiang, Jing

2015-03-19

Ligand stabilized metal oxide nanoparticle resists are promising candidates for EUV lithography due to their high sensitivity for high-resolution patterning and high etching resistance. As ligand exchange is responsible for the patterning mechanism, we systematically studied the influence of ligand structures of metal oxide EUV nanoparticles on their sensitivity and dissolution behavior. ZrO2 nanoparticles were protected with various aromatic ligands with electron withdrawing and electron donating groups. These nanoparticles have lower sensitivity compared to those with aliphatic ligands suggesting the structures of these ligands is more important than their pka on resist sensitivity. The influence of ligand structure was further studied by comparing the nanoparticles’ solubility for a single type ligand to mixtures of ligands. The mixture of nanoparticles showed improved pattern quality. © (2015) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.

LIBRA: LIgand Binding site Recognition Application.

Science.gov (United States)

Hung, Le Viet; Caprari, Silvia; Bizai, Massimiliano; Toti, Daniele; Polticelli, Fabio

2015-12-15

In recent years, structural genomics and ab initio molecular modeling activities are leading to the availability of a large number of structural models of proteins whose biochemical function is not known. The aim of this study was the development of a novel software tool that, given a protein's structural model, predicts the presence and identity of active sites and/or ligand binding sites. The algorithm implemented by ligand binding site recognition application (LIBRA) is based on a graph theory approach to find the largest subset of similar residues between an input protein and a collection of known functional sites. The algorithm makes use of two predefined databases for active sites and ligand binding sites, respectively, derived from the Catalytic Site Atlas and the Protein Data Bank. Tests indicate that LIBRA is able to identify the correct binding/active site in 90% of the cases analyzed, 90% of which feature the identified site as ranking first. As far as ligand binding site recognition is concerned, LIBRA outperforms other structure-based ligand binding sites detection tools with which it has been compared. The application, developed in Java SE 7 with a Swing GUI embedding a JMol applet, can be run on any OS equipped with a suitable Java Virtual Machine (JVM), and is available at the following URL: http://www.computationalbiology.it/software/LIBRAv1.zip. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

A response calculus for immobilized T cell receptor ligands

DEFF Research Database (Denmark)

Andersen, P S; Menné, C; Mariuzza, R A

2001-01-01

determine the level of T cell activation. When fitted to T cell responses against purified ligands immobilized on plastic surfaces, the 2D-affinity model adequately simulated changes in cellular activation as a result of varying ligand affinity and ligand density. These observations further demonstrated...

Architecture effects on multivalent interactions by polypeptide-based multivalent ligands

Science.gov (United States)

Liu, Shuang

Multivalent interactions are characterized by the simultaneous binding between multiple ligands and multiple binding sites, either in solutions or at interfaces. In biological systems, most multivalent interactions occur between protein receptors and carbohydrate ligands through hydrogen-bonding and hydrophobic interactions. Compared with weak affinity binding between one ligand and one binding site, i.e. monovalent interaction, multivalent interactioins provide greater avidity and specificity, and therefore play unique roles in a broad range of biological activities. Moreover, the studies of multivalent interactions are also essential for producing effective inhibitors and effectors of biological processes that could have important therapeutic applications. Synthetic multivalent ligands have been designed to mimic the biological functions of natural multivalent interactions, and various types of scaffolds have been used to display multiple ligands, including small molecules, linear polymers, dendrimers, nanoparticle surfaces, monolayer surfaces and liposomes. Studies have shown that multivalent interactions can be highly affected by various architectural parameters of these multivalent ligands, including ligand identities, valencies, spacing, ligand densities, nature of linker arms, scaffold length and scaffold conformation. Most of these multivalent ligands are chemically synthesized and have limitations of controlling over sequence and conformation, which is a barrier for mimicking ordered and controlled natural biological systems. Therefore, multivalent ligands with precisely controlled architecture are required for improved structure-function relationship studies. Protein engineering methods with subsequent chemical coupling of ligands provide significant advantages of controlling over backbone conformation and functional group placement, and therefore have been used to synthesize recombinant protein-based materials with desired properties similar to natural

Kinetics of bacterial fluorescence staining with 3,3'-diethylthiacyanine.

Science.gov (United States)

Thomas, Marlon S; Nuñez, Vicente; Upadhyayula, Srigokul; Zielins, Elizabeth R; Bao, Duoduo; Vasquez, Jacob M; Bahmani, Baharak; Vullev, Valentine I

2010-06-15

For more than a century, colorimetric and fluorescence staining have been the foundation of a broad range of key bioanalytical techniques. The dynamics of such staining processes, however, still remains largely unexplored. We investigated the kinetics of fluorescence staining of two gram-negative and two gram-positive species with 3,3'-diethylthiacyanine (THIA) iodide. An increase in the THIA fluorescence quantum yield, induced by the bacterial dye uptake, was the principal reason for the observed emission enhancement. The fluorescence quantum yield of THIA depended on the media viscosity and not on the media polarity, which suggested that the microenvironment of the dye molecules taken up by the cells was restrictive. The kinetics of fluorescence staining did not manifest a statistically significant dependence neither on the dye concentration, nor on the cell count. In the presence of surfactant additives, however, the fluorescence-enhancement kinetic patterns manifested species specificity with statistically significant discernibility.

A representation independent propagator. Pt. 1. Compact Lie groups

International Nuclear Information System (INIS)

Tome, W.A.

1995-01-01

Conventional path integral expressions for propagators are representation dependent. Rather than having to adapt each propagator to the representation in question, it is shown that for compact Lie groups it is possible to introduce a propagator that is representation independent. For a given set of kinematical variables this propagator is a single function independent of any particular choice of fiducial vector, which monetheless, correctly propagates each element of the coherent state representation associated with these kinematical variables. Although the configuration space is in general curved, nevertheless the lattice phase-space path integral for the representation independent propagator has the form appropriate to flat space. To illustrate the general theory a representation independent propagator is explicitly constructed for the Lie group SU(2). (orig.)

Renormalized Lie perturbation theory

International Nuclear Information System (INIS)

Rosengaus, E.; Dewar, R.L.

1981-07-01

A Lie operator method for constructing action-angle transformations continuously connected to the identity is developed for area preserving mappings. By a simple change of variable from action to angular frequency a perturbation expansion is obtained in which the small denominators have been renormalized. The method is shown to lead to the same series as the Lagrangian perturbation method of Greene and Percival, which converges on KAM surfaces. The method is not superconvergent, but yields simple recursion relations which allow automatic algebraic manipulation techniques to be used to develop the series to high order. It is argued that the operator method can be justified by analytically continuing from the complex angular frequency plane onto the real line. The resulting picture is one where preserved primary KAM surfaces are continuously connected to one another

Psychopathic Traits and Their Relationship with the Cognitive Costs and Compulsive Nature of Lying in Offenders

NARCIS (Netherlands)

Verschuere, B.; in 't Hout, W.

2016-01-01

The cognitive view on deception holds that lying typically requires additional mental effort as compared to truth telling. Psychopathy, however, has been associated with swift and even compulsive lying, leading us to explore the ease and compulsive nature of lying in psychopathic offenders. We

AMPA receptor ligands

DEFF Research Database (Denmark)

Strømgaard, Kristian; Mellor, Ian