bluuebunny/crossref_metadata_2025_split huggingface dataset:
Cytotoxic, antiviral (in-vitro and in-vivo), immunomodulatory activity and influence on mitotic divisions of three taxol derivatives: 10-deacetyl-baccatin III, methyl (N-benzoyl-(2‘R,3’S)-3‘-phenylisoserinate) and N-benzoyl-(2’R,3‘S)-3’-phenylisoserine
Authors: Krawczyk Ewa , Łuczak Miroslaw , Kniotek Monika , Nowaczyk Maria 
Published: May 2005

Abstract
The aim of this study was to evaluate cytotoxic, antiviral (in-vitro and in-vivo) and immunomodulatory activity, as well as the influence on mitotic division, of three taxol derivatives representing modified parts of its molecule: 10-deacetyl-baccatin III, methyl (N-benzoyl-(2′R,3′S)-3′-phenylisoserinate) and N-benzoyl-(2′R,3′S)-3′-phenylisoserine. The cytotoxicity of the compounds, assessed by the formazane method, was relatively low, with a 50% cytotoxic concentration (CC50) &gt; 500 μg mL−1. Moreover, all tested compounds inhibited Herpes simplex type 1 virus (HSV-1) replication in non-cytotoxic concentrations in-vitro. Selectivity indices were in the range 9.5–46.7. Anti-HSV-1 activity of the compounds may be associated with their influence on mitotic division. All of the compounds decreased the number of cell divisions. Mitotic indices ranged from 40/1000 (4.0%) to 62/1000 (6.2%). One compound, 10-deacetyl-baccatin III, influenced the growth of tumours induced in mice by infection with Moloney murine sarcoma virus. The effect of the tested compounds on T lymphocyte proliferation was evaluated by measurement of the activity of tritiated thymidine incorporated into DNA of dividing cells. One compound, methyl (N-benzoyl-(2′R,3′S)-3′-phenylisoserinate), inhibited T lymphocyte proliferation. This paper demonstrates that modified parts of the taxol molecule possess various types of biological activity in-vitro and in-vivo. Further experiments, focused on revealing their mechanisms of action, are necessary.
The influence of Surelease and sodium alginate on the in-vitro release of tamsulosin hydrochloride in pellet dosage form
Authors: Kim Min-Soo , Jun Seoung Wook , Lee Sibeum , Lee Tae Wan , Park Jeong-Sook , Hwang Sung-Joo 
Published: May 2005

Abstract
The objective of this study was to prepare controlled-release pellets containing 0.2 mg tamsulosin hydrochloride using a pelletizer-equipped piston extruder and double-arm counter-rotating rollers with Surelease and sodium alginate. The release of tamsulosin HCl from pellets coated with the commercial aqueous ethylcellulose dispersion (Surelease) was investigated at different coating loads. In addition, the effect of sodium alginate on drug release was investigated by varying the ratio of sodium alginate to microcrystalline cellulose (MCC). Dissolution studies were first performed in 500 mL simulated gastric fluid (pH 1.2) containing 0.003% (w/w) polysorbate 80 and then in simulated intestinal fluids (pH 7.2). The morphology of pellet surfaces and cross sections were examined by scanning electron microscopy (SEM). Apparently, the spherical pellets were prepared using a pelletizer-equipped piston extruder and double-arm counter-rotating rollers. The release profiles of tamsulosin HCl from Surelease-coated pellets were significantly affected by changing the content of Surelease, the pH of the dissolution medium and the ratio of sodium alginate to MCC. The drug release rates not only decreased with increase in the coating load, but also increased when the pH of the dissolution medium was increased from 1.2 to 7.2 regardless of the sodium alginate-to-MCC ratio. Moreover, the drug release rate at pH 7.2 was gradually increased by increasing the ratio of sodium alginate to MCC. SEM showed smooth surfaces of Surelease-coated pellets. These results suggest that Surelease and sodium alginate would be useful excipients in the preparation of controlled-release pellets with the desired release profiles.
Antenatal thalassaemia carrier testing: women's perceptions of 'information' and 'consent'
Authors: Ahmed Shenaz , Green Josephine , Hewison Jenny 
Published: May 2005

Objectives: To explore the attitudes of a sample of pregnant women in the UK towards informed consent for antenatal thalassaemia carrier testing and perceived pre-test information needs for such testing. Setting: The study was conducted in two cities in the North of England, where participants were recruited via Midwifery and Genetic services. Method: In all, 110 Pakistani women tested and not found to be thalassaemia carriers completed a questionnaire, 14 of whom were also interviewed. Thirty-six women identified as carriers or possible carriers completed a questionnaire and were interviewed. The questionnaires assessed whether women were aware that they had been tested for thalassaemia carrier status, whether they were asked for their consent for such testing, and their pre-test information preferences. The interviews explored women's beliefs about 'informed consent' in more depth. Results: Women had received little or no pre-test information and said that they would have preferred to be informed that they were being tested, but they did not expect, or express a desire, to be asked for their informed consent. Conclusion: While information was important to women, consenting was not. Overall, women discussed 'information' and 'consent' as two separate issues, thus challenging assumptions around the term informed consent. Women wanted pre-test information because they wanted to know more about the tests that they would be having, not to use it to make decisions about whether to have the tests.
Second reading of screening mammograms increases cancer detection and recall rates. Results in the Florence screening programme
Authors: Ciatto S , Ambrogetti D , Bonardi R , Catarzi S , Risso G , Rosselli Del Turco M , Mantellini P 
Published: May 2005

Objective: To assess double reading effectiveness in mammography screening. Design: Retrospective study of 177,631 consecutive mammograms double read during 1998–2003. Setting: The Florence screening programme, involving 11 trained radiologists. Abnormalities reported by at least one reader prompted assessment. Results: The referral rate was 2.89% for the first reader, 3.15% for the second reader, and 3.59% for either reader. Of 713 total cancers detected, 43 were suspected only by the second reader (6.4% relative, 0.024% increase in absolute detection rate) and had a lower stage compared to the first reader (pTis–pT1b = 65.7 versus 52.0%): 41 were reviewed and classified (error type) as 'minimal sign' in six, and 'screening error' in 35 cases, or as BI-RADS 3 in one, 4a in 20, 4b in 13, and 4c in three cases. The second reading cost was €2.70 per woman examined, or €11,168 per additional cancer detected (versus €11,585 at a single reading). Discussion: Second reading is effective in detecting a limited number of additional cancer cases. Tumour stage (one-third over 1 cm in diameter) and review findings (high rate of 'screening errors' and BI-RADS R4b-c categories) suggest that second reading detects small 'difficult cases' as well as larger cancers missed due to fatigue or loss of attention. Second reading reduces screening specificity to a minor extent, and since cancer detection at second reading seems cost-effective the procedure is recommendable in routine practice.
Maternal anxiety and satisfaction following infant hearing screening: a comparison of the health visitor distraction test and newborn hearing screening
Authors: Crockett Rachel , Baker Holly , Uus Kai , Bamford John , Marteau Theresa M 
Published: May 2005

Background: Newborn hearing screening is currently replacing the health visitor distraction test (HVDT) conducted at eight months. Our previous research indicates that recall for further tests following newborn hearing screening can have a negative impact on the emotional well being of mothers, but it is not known if this is greater than that caused by recall following the distraction test. Objective: To compare the impact on maternal anxiety and satisfaction of recall following newborn hearing screening and the HVDT. Methods: Four groups participated: 27 mothers of babies receiving a satisfactory result and 21 mothers of babies recalled after the HVDT 26 mothers of babies receiving a satisfactory result and 16 mothers of babies recalled after newborn hearing screening. Questionnaires assessing maternal anxiety, worry and certainty about the babies' hearing, satisfaction with and attitudes towards the screening test were sent to mothers three weeks and six months following screening. Results: Comparison of the effects of receipt of different results showed no significant differences in maternal anxiety, worry and certainty between the two tests. Those mothers whose babies had a newborn hearing screening test were significantly more satisfied, regardless of the result received. Those who received a satisfactory result on the newborn hearing screening programme also had more positive attitudes towards that screening test than those receiving a satisfactory result following the HVDT. Conclusion: These results suggest that newborn hearing screening does not have a more negative emotional impact than the HVDT.
Chemical bonding in crystals: new directions
Authors: Gatti Carlo 
Published: May 2005

Abstract
Analysis of the chemical bonding in the position space, instead of or besides that in the wave function (Hilbert) orbital space, has become increasingly popular for crystalline systems in the past decade. The two most frequently used investigative tools, the Quantum Theory of Atoms in Molecules and Crystal (QTAIMAC) and the Electron Localization Function (ELF) are thoroughly discussed. The treatment is focussed on the topological peculiarities that necessarily arise from the periodicity of the crystal lattice and on those facets of the two tools that have been more debated, especially when these tools are applied to the condensed phase. In particular, in the case of QTAIMAC, the physical and chemical significance of the bond paths for the very weak or the supposedly repulsive interactions, the distinctive features and the appropriateness of the several schemes that have been proposed to classify chemical bonds, and, finally, the relative importance of the local and integrated electron density properties for describing intermolecular interactions. In the case of the ELF, particular attention is devoted to how this function is formulated and to the related physical meaning, and to how can the ELF be chemically interpreted and properly analysed in crystals. Several examples are reported to illustrate all these points and for critically examine the answers obtained and the problems encountered. The discussed examples encompass the case of molecular crystals, Zintl phases, intermetallic compounds, metals, supported and unsupported metal-metal bonds in organometallics, ionic solids, crystal surfaces, crystal defects, etc. Whenever possible joint ELF and QTAIMAC studies are considered, with particular emphasis on the comparison of the bond description afforded by the ELF and the Laplacian of the electron density. Two recently proposed functions, the Localized Orbital Locator (LOL) and the Source Function in its integrated or local form are also presented, in view of their potential interest for stud ies of chemical bonding in crystals. The use of approximated ELF and LOL, as derived from the density functional form of the positive kinetic energy density, is also discussed.
Electronic structure and magnetic properties of solids
Authors: Savrasov Sergej Y. , Toropova Antonina , Katsnelson Mikhail I. , Lichtenstein Alexander I. , Antropov Vladimir , Kotliar Gabriel 
Published: May 2005

Abstract
We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent magnetisations for a number of real systems are presented for illustrative purposes.
Calculation of lattice energies of organic crystals: the PIXEL integration method in comparison with more traditional methods
Authors: Gavezzotti Angelo 
Published: May 2005

Abstract
The lattice energies of 47 crystal structures of organic compounds spanning a wide range of chemical functionalities are calculated using simple atom-atom potential energy functions, using coulombic terms with point-charge parameters, and using the PIXEL formulation, which is based on integral sums over the molecular electron density to obtain coulombic, polarization, dispersion and repulsion lattice energies. Comparisons among the different formulations, and the sensitivity and significance of the results against convenience, ease of application and number of parameters, are discussed. Improvements in the treatment of overlap repulsion in PIXEL are described, as well as a scheme for the minimization of the crystal lattice energy, based on the Symplex algorithm, which although computationally demanding, is shown to be feasible even with comparatively modest computing resources. The reproduction of experimental heats of sublimation is only marginally better with the PIXEL method, which however has great advantages in its being generally applicable in principle throughout the periodic table, at the expense of a minimal number of parameters, and in the fact that it sees the intermolecular interaction as the effect of the whole molecular electron density, in a physically more justifiable approach. This latter view in turn suggests a transition from a consideration of atom-atom bonds to a consideration of molecule-molecule bonding, opening a new view of packing factors in molecular crystals.
CPMD: Car-Parrinello molecular dynamics
Authors: Hutter Jürg , Iannuzzi Marcella 
Published: May 2005

Abstract
We present the ab initio molecular dynamics code CPMD. This plane wave/pseudopotential based Kohn-Sham density functional code with a rich set of features is successfully applied to calculate static and dynamic properties for a wide range of molecules and materials. Its flexibility and high performance on many computer platforms make it an optimal tool for the study of liquids, surfaces, crystals as well as biomolecules.
A brief introduction to the ABINIT software package
Authors: Gonze Xavier 
Published: May 2005

Abstract
A brief introduction to the ABINIT software package is given. Available under a free software license, it allows to compute directly a large set of properties useful for solid state studies, including structural and elastic properties, prediction of phase (meta)stability or instability, specific heat and free energy, spectroscopic and vibrational properties. These are described, and corresponding applications are presented. The emphasis is also laid on its ease of use and extensive documentation, allowing newcomers to quickly step in.
First principles methods using CASTEP
Authors: Clark Stewart J. , Segall Matthew D. , Pickard Chris J. , Hasnip Phil J. , Probert Matt I. J. , Refson Keith , Payne Mike C. 
Published: May 2005

Abstract
The CASTEP code for first principles electronic structure calculations will be described. A brief, non-technical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.
CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals
Authors: Dovesi Roberto , Orlando Roberto , Civalleri Bartolomeo , Roetti Carla , Saunders Victor R. , Zicovich-Wilson Claudio M. 
Published: May 2005

Abstract
CRYSTAL [1] computes the electronic structure and properties of periodic systems (crystals, surfaces, polymers) within Hartree-Fock [2], Density Functional and various hybrid approximations.
CRYSTAL was developed during nearly 30 years (since 1976) [3] by researchers of the Theoretical Chemistry Group in Torino (Italy), and the Computational Materials Science group in CLRC (Daresbury, UK), with important contributions from visiting researchers, as documented by the main authors list and the bibliography.
The basic features of the program CRYSTAL are presented, with two examples of application in the field of crystallography [4, 5].
GDIS: a visualization program for molecular and periodic systems
Authors: Fleming Sean , Rohl Andrew 
Published: May 2005

Abstract
GDIS is a freely available chemical visualization program for displaying molecules, periodic structures, and crystal morphologies. A key feature of the package is the mechanism for constructing and manipulating arbitrary crystal surfaces. This enables GDIS to offer a powerful tool set for computing surface and interfacial properties and predicting crystal morphologies. Also included are modules for computing powder diffraction patterns, generating molecular surfaces, and analyzing dynamics trajectories. Further, the program may be used as a graphical interface to simplify the construction of input files for the command line codes: GULP, GAMESS(US), and SIESTA.
Distribution of Porphyromonas gingivalis fimA Genotypes in Japanese Children and Adolescents
Authors: Tamura Kiyoko , Nakano Kazuhiko , Nomura Ryota , Miyake Sonoko , Nakagawa Ichiro , Amano Atsuo , Ooshima Takashi 
Published: May 2005

Background:Porphyromonas gingivalis is considered to be one of the most important pathogens in periodontal disease and its fimA genes have been classified into six variants (types I through V and Ib). A majority of the P. gingivalis organisms isolated from periodontitis patients are type II, followed by type IV, while type I is prevalent in healthy adults.Methods: A total of 650 saliva samples were taken from 464 children (3 to 18 years of age), who visited Osaka University Dental Hospital. Genomic DNA was extracted from each sample and analyzed using a polymerase chain reaction (PCR) method with P. gingivalis‐specific primers, followed by an additional PCR assay to determine the fimA genotypes for P. gingivalis‐ positive subjects.Results: Fifteen (3.23%) of the subjects were P. gingivalis‐positive and none of those samples showed a positive reaction to the type II fimA‐specific primers, while four, one, and two subjects were shown to be positive for the type I, Ib, and III genotypes, respectively. In addition, the type IV genotype was detected in three subjects in the older age group.Conclusions: Our findings suggest that a limited number of children harbor P. gingivalis, and that the distribution of type II and IV fimA genotypes is extremely low. Further, some adolescents were found to possess the type IV fimA genotype which has been shown to be possibly related to adult periodontitis, in contrast to types I, III, and V. J Periodontol 2005;76:674‐679.
Coronally Advanced Flap: The Post‐Surgical Position of the Gingival Margin Is an Important Factor for Achieving Complete Root Coverage
Authors: Pini Prato Giovan Paolo , Baldi Carlo , Nieri Michele , Franseschi Debora , Cortellini Pierpaolo , Clauser Carlo , Rotundo Roberto , Muzzi Leonardo 
Published: May 2005

Background: An assessment of the factors affecting the clinical outcome of root coverage procedures may be useful in clinical decision making. The aim of this study is to investigate whether the post‐surgical location of gingival margin relative to the cemento‐enamel junction (CEJ) can influence the recession reduction (RecRed) and complete root coverage (CRC) following coronally advanced flap procedure (CAF).Methods: Sixty patients, aged between 22 and 57 years, 15 males and 45 females, each showing maxillary buccal recessions (≥2 mm) identified as Miller's Class I were consecutively enrolled. All the defects were treated by CAF procedure from 2000 to 2003 by a single operator with more than 20 years of clinical experience. Age, gender, smoking habits, and type of tooth of each patient were recorded. In addition, the following clinical data were measured or computed: recession depth, width of keratinized tissue, probing depth, distance between incisal margin (IM) and CEJ, dental hypersensitivity, clinical attachment level, distance between IM and gingival margin (IMGM), distance between IM and mucogingival junction (IMMG), and the location of gingival margin relative to the CEJ following CAF procedure (GM1). A multiple linear regression, and a logistic linear regression analyses were performed.Results: The recession depth at baseline (RecT0) and the location of the gingival margin after suturing (GM1) are positively correlated to recession reduction. Complete root coverage appeared to be influenced by GM1: the more coronal the level of the gingival margin after suturing (GM1), the greater the probability of CRC.Conclusion: The location of the gingival margin relative to the cemento‐enamel junction following CAF procedure seems to affect CRC. J Periodontol 2005;76:713‐722.
Cigarette Smoking and Apoptosis
Authors: Imirzalioĝlu P. , Uckan S. , Alaaddinoĝlu E.E. , Haberal A. , Uckan D. 
Published: May 2005

Background: Epithelial cell hyperplasia and significant increase in thickness of the overlying orthokeratin layer are characteristic findings noted in the oral cavity of subjects who smoke. Increased proliferation of epithelial cells or defective apoptosis may play a role in the development of epithelial hyperplasia. Thus we analyzed soluble Fas and nuclear matrix protein (NMP) levels in the saliva of smokers (N = 13) and non‐smokers (N = 14) to assess apoptosis.Methods: Ten ml of unstimulated saliva samples was obtained from 14 non‐smoker and 13 smoker subjects with the spitting method. These samples were analyzed by using an immunoassay kit to detect soluble human APO‐1/Fas and cell death detection enzyme‐linked immunosorbent assay (ELISA) kit based on nuclear matrix protein 41/7 qualification.Results: The mean soluble Fas levels were 153.8 ± 290 pg/ml and 315.4 ± 490 pg/ml and NMP levels were 21.81 ± 10.70 U/ml and 30.31 ± 19.86 U/ml, respectively, in smokers and nonsmokers. The difference between NMP levels of smoker and non‐smoker groups was statistically significant (P = 0.05).Conclusion: The results of the present study suggest that smoking may induce anti‐apoptotic mechanism in the oral cavity. J Periodontol 2005;76:737‐739.