bluuebunny/crossref_metadata_2025_split huggingface dataset:
Evaluation of food additives and low‐toxicity compounds as alternative chemicals for the control of Penicillium digitatum and Penicillium italicum on citrus fruit
Authors: Palou Lluís , Usall Josep , Smilanick Joseph L , Aguilar Maria‐José , Viñas Inmaculada 
Published: August 2002

AbstractThe effectiveness of low‐toxicity chemicals as possible alternatives to synthetic fungicides for the control of post‐harvest green and blue moulds of citrus was evaluated. A preliminary selection of chemicals, mostly common food additives, was made through in vivo primary screenings with oranges artificially inoculated with Penicillium digitatum or P italicum. Selected compounds and mixtures were tested as heated solutions in small‐scale trials. Immersion of artificially inoculated oranges or lemons for 120 s in solutions at 40.6 °C and natural pH of potassium sorbate (0.2 M), sodium benzoate (0.2 M) or mixtures (0.1 + 0.1 M) of potassium sorbate with sodium benzoate, sodium propionate or sodium acetate were the most effective organic acid salts tested and reduced green mould by 70–80% after 7 days of storage at 20 °C. The mixtures did not significantly enhance the effectiveness of potassium sorbate or sodium benzoate alone. These solutions were as effective as sodium carbonate or calcium polysulphide treatments and, in general, they were more effective on lemons than on oranges. Satisfactory control of green and blue moulds was obtained by dipping oranges for 150 s in solutions of sodium molybdate (24.2 mM) or ammonium molybdate (1.0 mM) at 48 or 53 °C, but not at 20 °C. At 53 °C, however, the effectiveness of hot water was not enhanced by either molybdate. Molybdenum salts at higher concentrations were phytotoxic and stained the fruit. At non‐phytotoxic concentrations, the effectiveness of these solutions was more influenced by temperature than by concentration. In general, the inhibitory effects of all compounds tested were not fungicidal but fungistatic and not very persistent. In conclusion, potassium sorbate, sodium benzoate and ammonium molybdate, among the wide range of chemicals tested, were superior for the control of post‐harvest Penicillium decay of citrus fruit.© 2002 Society of Chemical Industry
Highly potent side‐chain to side‐chain cyclized enkephalin analogues containing a carbonyl bridge: synthesis, biology and conformation
Authors: Pawlak Danuta , Oleszczuk Marta , Wójcik Jacek , Pachulska Maria , Chung Nga N. , Schiller Peter W. , Izdebski Jan 
Published: August 2002

AbstractSix novel cyclic enkephalin analogues have been synthesized. Cyclization of the linear peptides containing basic amino acid residues in position 2 and 5 was achieved by treatment with bis(4‐nitrophenyl)carbonate. It was found that some of the compounds exibit unusually high µ‐opioid activity in the guinea pig ileum (GPI) assay. The 18‐membered analogue cyclo(Nε,Nβ′‐carbonyl‐𝒹‐Lys2,Dap5)enkephalinamide turned out to be one of the most potent µ‐agonists reported so far. NMR spectra of the peptides were recorded and structural parameters were determined. The conformational space was exhaustively examined for each of them using the electrostatically driven Monte Carlo method. Each peptide was finally described as an ensemble of conformations. A model of the bioactive conformation of this class of opioid peptides was proposed. Copyright © 2001 European Peptide Society and John Wiley & Sons, Ltd.
Investigation of penetratin peptides Part 1. The environment dependent conformational properties of penetratin and two of its derivatives
Authors: Czajlik András , Meskó Eszter , Penke Botond , Perczel András 
Published: August 2002

AbstractThe homeodomain, the DNA‐binding domain of Antennapedia homeoprotein, is composed of three α‐helices and one β‐turn between helices II and III. Its third helix from the N‐terminal (helix III) can translocate through the cell membrane into the nucleus and can be used as an intracellular vehicle for the delivery of oligopeptides and oligonucleotides. To the best of our knowledge, this helix III, called penetratin, which consists of 16 amino acids, is internalized by cells in a specific, non‐receptor‐mediated manner. For a better understanding of the mechanism of the transfer, the structure of penetratin was examined in both extracellular matrix‐mimetic and membrane‐mimetic environments; 1H‐NMR and CD spectroscopic measurements were performed in mixtures of TFE/water with different ratios. The molecular conformations of two analogue peptides [(6,14‐Phe)‐penetratin and a 12 amino acid penetratin derivative (peptide 3)] were also studied. An atomic level comprehensive analysis of penetratin and its two analogues was performed. In a membrane‐mimetic solvent system (TFEd2/water = 9 : 1), on the basis of 553 distance restraints, the 4–12 region of penetratin exhibits a bent, irregular helical structure on NMR examination. Interactions between hydrophobic amino acid residues in conjunction with H‐bonds stabilize the secondary structure of the molecule. Thus, both derivatives adopt a helix‐like conformation. However, while (6,14‐Phe)‐penetratin displays both α‐helical and 310‐helical features, the structure of peptide 3 is predominantly a 310‐helix. Of the three peptides, surprisingly (6,14‐Phe)‐penetratin has the largest helical content. An increase in the polarity of the molecular environment gradually disintegrates these helix‐like secondary structures. In a highly aqueous molecular system (TFEd2/water = 1 : 9), the fast exchange of multiple conformers leads to too few distance restraints being extracted, therefore the NMR structures can no longer be determined. The NMR data show that only short‐range order can be traced in these peptides. Under these conditions, the molecules adopt nascent helix‐like structures. On the other hand, CD spectra could be recorded at any TFE/water ratio and the conformational interconversion could therefore be monitored as a function of the polarity of the molecular environment. The CD data were analysed comprehensively by the quantitative deconvolution method (CCA+). All three penetratin peptides display helical conformational features in a low dielectric medium, with significant differences as a function of their amino acid composition. However, these conformational features are gradually lost during the shift from an apolar to a polar molecular environment. Copyright © 2002 European Peptide Society and John Wiley & Sons, Ltd.
Determination of actions due to fire: recent developments in Bayesian risk assessment of structures under fire
Authors: Gulvanessian H. , Holický M. 
Published: August 2002

AbstractIt is well recognized that the probability of fire start and conditional probability of fire flashover, given fire starts, may be expected in a given building within a broad range, depending on the applied fire safety system. Within the fire safety system the scale of active fire protection can be used to determine the design fire load. Similarly the probability of structural failure and extent of possible injuries from a fire depend considerably on the system of structural protection and arrangement of escape routes. Thus, risk assessment of structures under fire should be based on probabilistic concepts, taking into account various conditional probabilities, for example the proportion of fully developed fires of all started fires, i.e. the conditional probability that of fire flashover, provided that fire has started.It appears that Bayesian causal (belief) networks, supplemented by appropriate input data, may provide an effective tool to analyse the significance of various characteristics of a fire safety system in terms of the resulting probability of flash over and other unfavorable consequences. Moreover, Bayesian networks, supplemented by decision nodes and a number of utility nodes (influence diagram), make it possible to estimate the expected total risk for both the buildings and their occupants and the actions due to the fire.This review paper indicates that application of Bayesian causal (belief) networks may improve assessment of expected total risk, taking into account significant fire safety measures, including structural protection and arrangements of escape routes.
Background to fatigue load models for Eurocode 1: Part 2 Traffic Loads
Authors: Croce Pietro 
Published: August 2002

AbstractThe paper deals with background studies on definition and calibration of fatigue traffic load models for road bridges in Eurocode 1: Part 2 Traffic Loads on Bridges. Starting from real traffic data measurements, the derivation of the load models is illustrated step by step, emphasizing the peculiarities of the calibration methods adopted in prenormative research. The basic assumptions as well as the main features, the accuracy and the philosophy of each load model are discussed, and important questions pertaining to vehicle interactions, not fully clarified in the Eurocode, are tackled and solved in a general way, in the framework of queueing theory.
Flavonoids—a new direction for the treatment of fluid retention?
Authors: Christie Samantha , Walker Ann F. , Lewith George T. 
Published: August 2002

AbstractFlavonoid extracts are important for the health of the micro‐blood vessel network and are clinically exploited in this way by medical herbalists and physicians in mainland Europe. In the present review, we provide preliminary evidence that suggests that plant flavonoid extracts from dietary sources facilitate the repair of vessel damage responsible for ‘small blood vessel permeability’. Correction of this pathophysiological abnormality is known to lead to a reduction in symptoms of diffuse benign fluid retention including swollen limbs, fingers, breasts and the tissue surrounding the eye area. There is currently little orthodox treatment for this type of fluid retention except diuretics which are not without side effects and fail to address the underlying cause of the disorder. This paper marshals available data including some preliminary studies that suggest that detailed scientific study of this clinical area and its treatment through flavonoid intervention is warranted. Copyright © 2001 John Wiley & Sons, Ltd.
Chemical and biological investigations on Zizyphus spina‐christi L.
Authors: Shahat Abdelaaty A. , Pieters Luc , Apers Sandra , Nazeif Naglaa M. , Abdel‐Azim Nahla S. , Berghe Dirk Vanden , Vlietinck Arnold J. 
Published: August 2002

AbstractDifferent extracts and fractions of the leaves, fruits and seeds of Zizyphus spina‐christi L. grown in Egypt were investigated in vitro for their antiviral, antifungal and antibacterial activities. The flavonoids quercetin, hyperoside, rutin and quercetin‐3‐O‐[β‐xylosyl‐(1–2)‐α‐rhamnoside] 4′‐O‐α‐ rhamnoside) were isolated. Copyright © 2001 John Wiley & Sons, Ltd.
Paperboard packages exposed to static loads–finite element modelling and ­experiments
Authors: Beldie Liliana , Sandberg Göran , Sandberg Lars 
Published: August 2002

AbstractThe aim of this study was to analyse the mechanical behaviour of paperboard packages subjected to static compressive loads. The study was divided in three parts and experiments and finite element analysis conducted for each part. First, a panel of paperboard was subjected to edge compressive loading as a means of checking the material model. Second, the package was cut into segments and each segment was subjected to compression in order to determine the contribution of the different parts to the overall behaviour of the package. Third, a whole package loaded in compression was studied. In the finite element simulations, the paperboard was modelled as an orthotropic, linear, elastic–plastic laminate. The study utilized a non‐linear finite element analysis, based on the plasticity of the material and large displacements. The results show that the middle segment of the package exhibits a higher stiffness than that of the upper and lower package segments and that of the whole package, which leads to the conclusion that the low initial stiffness of the package is a consequence of the low stiffness of the upper and lower corners, i.e. of the horizontal creases. Copyright © 2001 John Wiley & Sons, Ltd.
Standard operating procedures in clinical research: a beginner's guide
Authors: Hamrell Michael R. , Wagman Bruce 
Published: August 2002

AbstractA consistent concern when implementing a quality system for clinical research is the level of standardization and organization to impose within each department. Standard operating procedures (SOPs) and operational guidelines (OGs), describing how each member of the clinical research team should conduct the various activities associated within their department, are the framework for any quality system. SOPs provide instructions and guidance to the user on what to do and what is expected of them. Standardized procedures are important not only to provide direct instruction but also to maintain consistency between various parts of an organization involved with the conduct and reporting of clinical trials. The increased use of multinational clinical trials requires the use of a standardized approach to maintain consistent quality and results in a drug development programme. In this article, an introduction to quality systems, SOPs and how they can help in the conduct of clinical trials, provides an overview for those persons new to clinical research and the role of SOPs. Copyright © 2001 John Wiley & Sons, Ltd.
Sizing fixed effects for computing power in experimental designs
Authors: Oehlert Gary W. , Whitcomb Pat 
Published: August 2002

AbstractPower tells us the probability of rejecting the null hypothesis for an effect of a given size and helps us select an appropriate design prior to running the experiment. The key to computing power for an effect is determining the size of the effect. We describe a general approach for sizing effects that covers a wide variety of designs including factorials with categorical levels, response surfaces, mixtures and crossed designs. Copyright © 2001 John Wiley & Sons, Ltd.
Fundamental quantum QSAR (Q2SAR) equation: extensions, nonlinear terms, and generalizations within extended Hilbert–Sobolev spaces
Authors: Carbó‐Dorca Ramon , Besalú Emili 
Published: August 2002

AbstractThe fundamental quantum QSAR (Q2SAR) equation is analyzed from the point of view of the expectation value structure in extended Hilbert and Sobolev spaces. A new general Q2SAR picture emerges. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem 88: 167–182, 2002
Variational Monte Carlo calculations for some cations and anions of the first‐row atoms using explicitly correlated wave functions
Authors: Gálvez F. J. , Buendía E. , Sarsa A. 
Published: August 2002

AbstractThe variational Monte Carlo method is applied to calculate ground‐state energies of some cations and anions of the first‐row atoms. Accurate values providing between 80 and 90% of the correlation energy are obtained. Explicitly correlated wave functions including up to 42 variational parameters are used. The nondynamic correlation due to the 2s − 2p near degeneracy effect is included by using a multideterminant wave function. The variational free parameters have been fixed by minimizing the energy that has shown to be a more convenient functional than the variance of the local energy, which is the most commonly employed method in variational Monte Carlo calculations. The energies obtained improve previous works using similar wave functions. © 2002 Wiley Periodicals, Inc.; DOI 10.1002/qua.10125
Exact solution of the relativistic dynamics of a spin‐½ particle moving in a homogeneous magnetic field
Authors: Datta Sambhu N. , Misra Anirban 
Published: August 2002

AbstractThe relativistic dynamics of one spin‐½ particle moving in a uniform magnetic field is described by the Hamiltonian \documentclass{article}\pagestyle{empty}\begin{document}$\mathbf{h}^{0}_{D}(\pi)=c\alpha\cdot\pi+\beta mc^{2}$\end{document}. The discrete (and semidiscrete) eigenvalues and the corresponding eigenspinors are in principle known from the work of Dirac, Rabi, and Bloch. These are extensively reviewed here. Next, exact solutions are worked out for the recoil dynamics in relative coordinates, which involves the Hamiltonian \documentclass{article}\pagestyle{empty}\begin{document}$\mathbf{h}^{0}_{D}(-\mathbf{k})=-c\alpha\cdot\mathbf{k}+\beta mc^{2}$\end{document}. Exact solutions are also explicitly calculated in the case where the spin‐½ particle has an anomalous magnetic moment such that its Hamiltonian is given by \documentclass{article}\pagestyle{empty}\begin{document}$\mathbf{h}_{D}(\pi)=\mathbf{h}^{0}_{D}(\pi)-\beta\mu_{\mathrm{ano}}\sigma\cdot\mathbf{B}$\end{document}. Similar exact solutions are derived here when the recoiling particle has an anomalous magnetic moment, that is, the eigenvalues and eigenspinors of the Hamiltonian \documentclass{article}\pagestyle{empty}\begin{document}$\mathbf{h}_{D}(-\mathbf{k})=\mathbf{h}^{0}_{D}(-\mathbf{k})-\beta\mu_{\mathrm{ano}}\sigma\cdot\mathbf{B}$\end{document} are explicitly obtained. The diagonalized and separable form of the Hamiltonian hD(π), written as \documentclass{article}\pagestyle{empty}\begin{document}$\tilde{\mathbf{h}}_{D}(\pi)$\end{document}, has exceedingly simple forms of eigenspinors. Similarly, the diagonalized and separable form of the operator hD(−k), written as \documentclass{article}\pagestyle{empty}\begin{document}$\tilde{\mathbf{h}}_{D}(-\mathbf{k})$\end{document}, has very simple eigenspinors. The importance of these exact solutions is that the eigenspinors can be used as bases in a calculation involving many spin‐½ particles placed in a uniform magnetic field. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 82: 209–217, 2001
Quadrupole coupling constants CQQ for 2H, 27Al, and 17O atoms calculated at the periodic Hartree–Fock level for understanding the geometry of H‐form aluminosilicates
Authors: Larin A. V. , Vercauteren D. P. 
Published: August 2002

AbstractThe coordinates of crystallographically different atomic types of Si–O(H)–Al Brönsted centers within five H‐form aluminosilicate frameworks—ABW, CAN, CHA, EDI, and NAT—were optimized using a full periodic ab initio Hartree–Fock scheme at the STO‐3G level. Single‐point calculations were then carried out at the ps‐21G* (Al, Si)/6‐21G*(O, H) and 6‐21G*(Al, Si)/6‐21G*(O, H) levels to obtain the 2H, 27Al, and 17O respective nuclear quadrupole coupling constants and electrostatic field gradient anisotropies. The latter are discussed and compared to the experimental values measured for different zeolites. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 82: 182–192, 2001
Phenol O–H bond dissociation energy in water clusters
Authors: Cabral do Couto P. , Guedes R. C. , Costa Cabral B. J. , Martinho Simões J. A. 
Published: August 2002

AbstractWe are reporting ab initio and density functional theory (DFT) calculations for the phenol O–H bond dissociation energy in the gas phase and in phenol–water clusters. We have tested a series of recently proposed functionals and verified that DFT systematically underestimates the O–H bond dissociation energy of phenol. However, O–H bond dissociation energies in water clusters are in reasonable agreement with experimental data for phenol in solution. We have evaluated electronic difference densities in phenol–water, phenoxy–water, and water, and we are suggesting that the representation of this quantity gives an interesting picture of the electronic density rearrangement induced by hydrogen bond interactions in phenol–water clusters. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001
On Uniform (1≤Ii≤3) n‐fold {∣IouterM(i1⋅⋅⋅in)〉} dual tensorial sets, spin irreps from SU(3≤m)×𝒮n⊃⋅⋅⋅⊃𝒮n weight sets: a direct role for 𝒩(λ⊢n)‐partitional catalogs of 𝒮n combinatorics in spin physics
Authors: Temme F. P. 
Published: August 2002

AbstractA direct systematic approach is given to the derivation of outer M‐labeled ∣IM(⋅)〉 dual (spin) irreps for identical higher nuclear spin ensembles. This stresses the essential role of multipartite partitions in spin physics and the value of algorithmic tableau‐based decompositions of 𝒮n combinatorics. Additional purely 𝒮n projective modeling techniques for the numbers of independant ensemble scalar invariants are discussed briefly. Such uniform inner rank dual group basis sets (spin representations) are as central to NMR as they are to all isotopomer CNP aspects of spectral weighting. Three specific applications are presented: one involving \documentclass{article}\pagestyle{empty}\begin{document}$[A]_{6}^{(I_{i})}$\end{document} systems, whereas the others treat 2H‐cubane and the spin subensembles of the trans‐[2H11B]10(CH2)2 carborane isotopomer to illustrate recent algorithmic roles specifically for “sst” (𝒮n) encoding in (quantized) spin physics and quantum‐Liouville NMR spin dynamics. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem, 2002
Computational characterization of nucleotide bases: Molecular surface electrostatic potentials and local ionization energies, and local polarization energies
Authors: Murray Jane S. , Peralta‐Inga Zenaida , Politzer Peter , Ekanayake Kaushalya , LeBreton Pierre 
Published: August 2002

AbstractElectrostatic potentials and local ionization energies have been computed at the HF/6‐31G* level on the molecular surfaces of the five nucleotide bases. The potentials are analyzed in terms of their most positive and negative values as well as several statistically defined quantities that reflect their patterns over the entire surface. Considerable charge separation and variability are found for all five molecules. The results are consistent with the base pairing that is known to occur. The observed reactive behavior toward electrophiles can be interpreted in terms of the complementary roles of the surface potential and the local electron lability. Local polarization energies, corresponding to a test charge being placed at specific points above the molecules, are also calculated (HF/6‐31+G*), and their relationship to the local ionization energies is examined. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 245–254, 2001
Toroidal and spherical fullerene‐like molecules with only pentagonal and heptagonal faces
Authors: László István , Rassat André 
Published: August 2002

AbstractThe stability of toroidal and spherical carbon cage structures, constructed from five‐ and seven‐membered rings, was studied using tight binding, Tersoff and Brenner potential based methods. A special tiling is presented for the torus of minimal strain energy. In order to make comparison between the results of various calculations we defined the σAB square root average bond distance difference between the methods A and B. By addition of six‐membered rings to the C40 torus we obtained a toroidal C60 carbon cage molecule. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 84: 136–139, 2001
Dicoordinate boron and phosphorus. HBCN− and HPCN− case study
Authors: Liebman Joel F. , Černušák Ivan , Miková Andrea 
Published: August 2002

AbstractUsing ab initio calculations we predict anionic and neutral isomers of dicoordinate boron and phosphorus, HE(CN−), HE(CN), (E=B, P). Geometries [at the MBPT(2)/aug‐cc‐PVTZ level], electron affinities, singlet–triplet (ST) splittings, and PH/BH affinities of CN− (at coupled‐clusters level) are presented. For the HBCN− chain the triplet, while for the HPCN− chain the singlet is the ground state. The rather small HEB (or HEN) bonding angles in acyclic isomers are explained on the basis of the molecular orbital (MO) picture and 1,3 interactions between hydrogen and carbon/nitrogen. Both cyanoboryl anion and cyanoboryl radical form also the ring (magnified image‐ being aromatic with two π electrons) but for the cyanophosphide the corresponding ring does not constitute a minimum on the potential energy surface. It has four π electrons and therefore is antiaromatic. Our best electron affinity estimate for HPCN is 2.44 eV, for HBCN it is 0.15 eV, while the corresponding values for the ST splittings of anions are 2.80 and −0.04 eV, respectively. Huge effects of electron correlation on calculated properties of these molecules are discussed. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 84: 140–148, 2001