bluuebunny/crossref_metadata_2025_split huggingface dataset:
Evaluation of an inverse molecular design algorithm in a model binding site
Authors: Huggins David J. , Altman Michael D. , Tidor Bruce 
Published: October 2008

AbstractComputational molecular design is a useful tool in modern drug discovery. Virtual screening is an approach that docks and then scores individual members of compound libraries. In contrast to this forward approach, inverse approaches construct compounds from fragments, such that the computed affinity, or a combination of relevant properties, is optimized. We have recently developed a new inverse approach to drug design based on the dead‐end elimination and A* algorithms employing a physical potential function. This approach has been applied to combinatorially constructed libraries of small‐molecule ligands to design high‐affinity HIV‐1 protease inhibitors (Altman et al., J Am Chem Soc 2008;130:6099–6013). Here we have evaluated the new method using the well‐studied W191G mutant of cytochrome c peroxidase. This mutant possesses a charged binding pocket and has been used to evaluate other design approaches. The results show that overall the new inverse approach does an excellent job of separating binders from nonbinders. For a few individual cases, scoring inaccuracies led to false positives. The majority of these involve erroneous solvation energy estimation for charged amines, anilinium ions, and phenols, which has been observed previously for a variety of scoring algorithms. Interestingly, although inverse approaches are generally expected to identify some but not all binders in a library, due to limited conformational searching, these results show excellent coverage of the known binders while still showing strong discrimination of the nonbinders. Proteins 2009. © 2008 Wiley‐Liss, Inc.
QoI resistance emerged independently at least 4 times in European populations of Mycosphaerella graminicola
Authors: Torriani Stefano FF , Brunner Patrick C , McDonald Bruce A , Sierotzki Helge 
Published: October 2008

AbstractBACKGROUND: QoI fungicides or quinone outside inhibitors (also called strobilurins) have been widely used to control agriculturally important fungal pathogens since their introduction in 1996. Strobilurins block the respiration pathway by inhibiting the cytochrome bc1 complex in mitochondria. Several plant pathogenic fungi have developed field resistance. The first QoI resistance in Mycosphaerella graminicola (Fuckel) Schroter was detected retrospectively in UK in 2001 at a low frequency in QoI‐treated plots. During the following seasons, resistance reached high frequencies across northern Europe. The aim of this study was to identify the main evolutionary forces driving the rapid emergence and spread of QoI resistance in M. graminicola populations.RESULTS: The G143A mutation causing QoI resistance was first detected during 2002 in all tested populations and in eight distinct mtDNA sequence haplotypes. By 2004, 24 different mtDNA haplotypes contained the G143A mutation. Phylogenetic analysis showed that strobilurin resistance was acquired independently through at least four recurrent mutations at the same site of cytochrome b. Estimates of directional migration rates showed that the majority of gene flow in Europe had occurred in a west‐to‐east direction.CONCLUSION: This study demonstrated that recurring mutations independently introduced the QoI resistance allele into different genetic and geographic backgrounds. The resistant haplotypes then increased in frequency owing to the strong fungicide selection and spread eastward through wind dispersal of ascospores. Copyright © 2008 Society of Chemical Industry
Efficacy of systemic insecticides on the gall wasp Quadrastichus erythrinae in wiliwili trees (Erythrina spp.)
Authors: Xu Ting , Jacobsen Christopher M , Hara Arnold H , Li Ji , Li Qing X 
Published: October 2008

AbstractBACKGROUND: Erythrina gall wasp (EGW), Quadrastichus erythrinae Kim, was first found on Oahu Island, Hawaii, in April 2005. Its rapid spread and infestation in wiliwili trees (Erythrina spp.) have brought an urgent need to suppress its population. Little is known about the control of EGW in wiliwili trees.RESULTS: Among the systemic insecticides abamectin, dinotefuran and imidacloprid, applied via trunk injections or soil drenches, injections of imidacloprid showed better control of EGW in wiliwili trees. All the imidacloprid injection treatments had varying levels of effectiveness against EGW, but not the soil drench. The levels of imidacloprid were higher in lower canopies than those in the other parts within a tree. Imidacloprid remained detectable 1 year after treatment. The trees injected with the products IMA‐jet and Merit 200 SL via Arborjet had lower infestation severity ratings for the entire growth season and carried more imidacloprid than those with Imicide via Mauget or Pointer via Wedgle injections.CONCLUSION: The results indicate that, among the three insecticides tested, imidacloprid is most effective against EGW in the trees. Concentrations of imidacloprid in the leaves need to be 4 mg kg−1 or higher for good EGW control. Copyright © 2008 Society of Chemical Industry
Inhibition of microsomal triglyceride transfer protein expression and atherogenic risk factor apolipoprotein B100 secretion by tanshinone IIA in HepG2 cells
Authors: Kang Yun‐Jeong , Jin Un‐Ho , Chang Hyen‐Wook , Son Jong‐Keun , Lee Seung Ho , Son Kun‐Ho , Chang Young‐Chae , Lee Young‐Choon , Kim Cheorl‐Ho 
Published: October 2008

AbstractSalvia miltiorrhiza Bunge is known to be effective for the treatment of cardiovascular diseases. Here, we have isolated tanshinone IIA (T‐IIA) from S. miltiorrhiza Bunge. The aim of this study is to address the mechanisms where apolipoprotein B‐100 (ApoB) regulation is associated with T‐IIA, since T‐IIA regulates the lipoprotein metabolism in liver cells. Human HepG2 cells treated with T‐IIA for 24 h exerted a dose‐dependent inhibitory effect on ApoB secretion together with triglyceride. However, another secretory protein, albumin, was unaffected by T‐IIA treatment, indicating that the effect of T‐IIA is specific for ApoB secretion. T‐IIA decreased the transcription level of microsomal triglyceride transfer protein gene, suggesting that lipoprotein assembly is likely to be involved in the inhibited ApoB secretion. Interestingly, T‐IIA inhibited ApoB secretion via a proteasome‐dependent pathway. Our results suggest that T‐IIA is an influential inhibitor of ApoB secretion and triglyceride secretion in liver cells. Copyright © 2008 John Wiley & Sons, Ltd.
Obituary – Chester J. Mackson
Authors: Harte Bruce , Twede Diana 
Published: October 2008

AbstractChester J. Mackson, PhD., former Director of the School of Packaging, Michigan State University (MSU), died on May 21 at the age of 88. He was Director of the School from 1977 to 1986 during one of the School's most expansive, successful periods.Dr. Mackson's vision led to a much expanded school in terms of staffing and student numbers, and in programs and international prominence. During his time as Director, he hired many of the faculty currently on staff and laid the foundation for the broadened programmatic mission that we enjoy today. Chet was instrumental in the building expansion that added several world‐class labs, a conference room and faculty offices. Prior to this, faculty had been housed in two buildings that he felt did not create a good work environment. Today the School is well known both on and off campus for its harmonious work environment and team attitude.Internationally, Chet was very proactive, perhaps a little surprising for a small town boy from Michigan's Upper Peninsula. He was one of the pioneers and long‐time board members of the International Association of Packaging Research Institutes (IAPRI). IAPRI is now a thriving association made up of member organizations from all around the world; its recent 16th World Conference was held in Bangkok, Thailand. Chet was the organizer of the 4th World Conference in Lansing, Michigan. It was the first one held outside of Europe and remains one of the most successful. Together with Frank Paine he started the first packaging overseas study program for students, offered in London, England, which has now expanded to also include programs in Sweden, Spain and Japan. Chet worked with the World Bank, the US Agency for International Development and the United Nations to secure short term assignments for faculty in Mexico, Brazil, Morocco and Korea, among others. Due, in part, to Chet's early leadership, the current faculty is well traveled internationally and the School is respected globally.Chet Mackson was an educator, an innovator and an entrepreneur. He loved his family, MSU, Michigan's upper peninsula and a good golf match. He served MSU for over 34 years as a professor in Agriculture Economics and as Director of the School of Packaging. He served the USA as an officer in World War II in Patton's Third Army, was wounded in battle and received the Purple Heart. Chet is survived by Marilynn, his wife of 61 years, 6 children, 11 grandchildren and 3 great grandchildren.Chet was honored by the Packaging Education Foundation in 1992 when they elected him to the Packaging Hall of Fame, and again by the School's alumni in 2007 when they elected him to MSU Packaging Alumni Association Hall of Fame. One of the things he said most often, and which exemplifies his professional career was, ‘it is surprising how much you can accomplish, as long as you don't care who gets the credit’.Chet will be missed by the faculty, staff and alumni of the School of Packaging.
Good Laboratory Practice (GLP)– guidelines for the validation of computerised systems
Authors: Esch Peter M. , Donzé Gérard , Eschbach Bruno , Hassler Stephan , Hutter Leo , Saxer Hans Peter , Timm Uwe , Zühlke Roger 
Published: October 2008

AbstractThe aim of this document is to provide guidance on the validation of computerised systems, compliant with Good Laboratory Practice (GLP). It specifies more precisely the procedures to follow in carrying out validations of computerised systems. It intends to help test facilities promote a common standard. However, the test facility management may use different approaches, as long as they are in compliance with the Organisation for Economic Co‐operation and Development (OECD) Principles of GLP [1]. The extent of a validation may vary depending on the complexity of the computerised system. In any case the validation should demonstrate that the computerised system is suitable for its intended purpose.The Arbeitsgruppe Informations‐Technologie (AGIT) is a working group consisting of representatives from Swiss industry and Swiss GLP monitoring authorities with the aim of proposing procedures that are practical for use in test facilities fulfilling GLP regulatory requirements. These guidelines have been adapted to current practices and replace those issued in June 2000. Copyright © 2008 John Wiley & Sons, Ltd.
GLP SOPs for equipment calibration and maintenance. Part 5: SOP templates and SOP on SOPs
Authors: Colligon Irina , Rosa Michelle 
Published: October 2008

AbstractDocument templates are valuable tools and Standard Operating Procedure (SOP) templates are no exception. The true value of the ‘SOP on SOPs’ is often underestimated. This installment of the series is dedicated to the discussion of the SOP on SOPs and of the SOP templates, their use and ways of making them better. Copyright © 2008 John Wiley & Sons, Ltd.
Integrative qualitative quality assurance and reliability prediction over the complete product design cycle
Authors: Pickard K. , Dieter A. 
Published: October 2008

AbstractIn this paper the possibilities of a qualitative and systematic procedure for the selection of the most developable concept in early design stages and the transfer of the gained information into a failure mode and effects analysis are shown. Further, the possibility of deriving reasonable lifetime distributions from the FMEA assessment values for the description of the system behaviour is demonstrated. With this integrative qualitative approach new products can be accompanied with a procedure, which passes on all its information without any losses, over the complete product design cycle. Copyright © 2008 John Wiley & Sons, Ltd.
Theoretical investigation of carotenoid ultraviolet spectra
Authors: Martins João B. L. , Durães Jussara A. , Sales Maria J. A. , Vilela Alessandra F. A. , e Silva Geraldo M. , Gargano Ricardo 
Published: October 2008

AbstractWe have determined the π band‐gaps of the main carotenoids present in poly(methyl)methacrylate/buriti blends, namely, trans‐β‐carotene, 13‐cis‐β‐carotene, 9‐cis‐β‐carotene, phytofluene, and zeaxanthin. Semiempirical, model Hamiltonian, and density functional calculations were carried out to study these structures. The geometries were fully optimized using AM1, PM3, and B3LYP/6‐31G(d,p) methods. The TD‐DFT and ZINDO/S methods were applied for the calculation of the electronic absorption spectra of the optimized B3LYP geometries. The calculated spectra using the polarizable continuum model for the solvent effects were compared with the available experimental. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Development of eclipsed and staggered forms in some hydrogen bonded complexes
Authors: Ebrahimi Ali , Habibi Mostafa , Hesabi Nahid 
Published: October 2008

AbstractIntermolecular hydrogen bonding in X3CH···NH3(X = H, F, Cl, and Br) complexes has been studied by B3LYP, B3PW91, MP2, MP3, MP4, and CCSD methods using 6‐311++G(d,p) and AUG‐cc‐PVTZ basis sets. These complexes could exist in both eclipsed (EC) and staggered (ST) forms. The differences between binding energies of EC and ST forms are negligible and all EC and ST shapes correspond to minimum stationary states. The order of stabilities of them is in an agreement with the results of atoms in molecules (AIM) and natural bond orbital (NBO) analyses. On the basis of low differences between binding energies, ST forms are more stable than EC forms in all complexes with the exception of Br3CH···NH3, which behaves just opposite. Although the differences between binding energies are negligible, they are consistent with the results of AIM analysis. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Common generating function for three‐dimensional hydrogen atom complete wave functions
Authors: Ley‐Koo Eugenio , Góngora Araceli 
Published: October 2008

AbstractThe Schrödinger equation for the three‐dimensional hydrogen atom is separable and integrable in spherical, spheroconal, parabolic, and prolate spheroidal coordinates. The formal correspondence of the eigenfunctions in parabolic coordinates with two harmonic‐oscillator eigenfunctions in circular coordinates leads to the identification of a generating function for the hydrogen atom eigenfunctions. Its expansions yielding the complete wave functions in the respective coordinates are explicitly constructed. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Rayleigh–Ritz variation method and connected‐moments polynomial approach
Authors: Fernández Francisco M. 
Published: October 2008

AbstractWe show that the connected‐moments polynomial approach proposed recently is equivalent to the well known Rayleigh–Ritz variation method in the Krylov space. We compare the latter with one of the original connected‐moments methods by means of a numerical test on an anharmonic oscillator. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
A reasonable criterion of reactivities at the defective region of single‐walled carbon nanotubes
Authors: Jia Gui‐Xiao , Li Jun‐Qian , Chen Lin‐Gang , Li Yi , Ding Kai‐Ning , Zhang Yong‐Fan 
Published: October 2008

AbstractDefect directional curvature KD‐def was proposed as a reasonable criterion for the reactivities and adduct structures at the defective region of single‐walled carbon nanotubes (SWCNTs). B3LYP/6‐31G* calculations for the [2 + 1] and [1 + 1] additions of a series of 11‐layer (n, n) (n = 4–8) and six‐layer (10,0) SWCNTs with Stone‐Wales defects showed that the KD‐def or its mean KM‐def was a good index to judge the adduct structures and the reactivities. Adducts of the [2 + 1] additions were divided into two types: one was the adduct with the C‐X‐C configuration and corresponding to the large KD‐def and the large binding energy, and another was the adduct with the closed −3MR structure and corresponding to the small KD‐def and the small binding energy. It must be pointed out that, besides mainly relying on the KD‐def, the adduct structures and the reactivities of the [2 + 1] additions had been weakly affected by topologic structures. The calculated results for the [1 + 1] additions of the 11‐layer (5,5) SWCNT with defect A revealed that the binding energies monotonously increased with the KM‐def. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
Quantum chemical studies of peptide nucleic acid monomers and role of cyclohexyl modification on backbone flexibility
Authors: Sharma Smriti , Sonavane Uddhavesh B. , Joshi Rajendra R. 
Published: October 2008

AbstractPeptide nucleic acids (PNA) bind sequence specifically to DNA/RNA and are of major interest for all fields of molecular biology and could form the basis for gene‐targeted drugs. Modifications are introduced in PNA to overcome problems associated with orientational selectivity in binding, to restrict conformational flexibility of backbone, and to discriminate binding for either DNA or RNA. The addition of geometrical isomers (1R,2S and 1S,2R) of cyclohexyl ring in the backbone of PNA could bring rigidification to PNA backbone and may impart specificity toward RNA. Therefore, quantum chemical studies are aimed to explore the conformational space, to find out preferred stable conformations of PNA and modified (1R,2S and 1S,2R) cyclohexyl PNA monomer. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
First principles study on the structure and electronic properties of 2‐nitrimino‐1‐nitroimidazolidine
Authors: Zhang Hong , Xu Lian‐Jun , Zhang Fu‐Chun , Cheng Xin‐Lu , An Guang‐Wen 
Published: October 2008

AbstractThe properties of 2‐Nitrimino‐1‐nitroimidazolidine are calculated by using SIESTA code, which adopts the standard Kohn‐Sham self‐consistent density functional method in the local density approximation. The structures and electronic properties are analyzed, and the factors that affect the impact sensitivity are discussed based on the crystal structure, band energy, and projected density of state. The reason for the smaller impact sensitivity compared to RDX (hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine) is also explored from several respects such as the weakest bond dissociation energy in single molecule, and hydrogen bond, band gap in the crystal. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
An identity‐based single‐sign‐on scheme for computer networks
Authors: Ren Jian 
Published: October 2008

AbstractConventionally, no user identification is required for a user to log into a security‐protected system. User authentication is based on what the user knows, or what the user has, which can be easily shared among others. Moreover, when multiple systems are involved, the user is then required to authenticate to each system individually and repeatedly. In this paper, we present a scheme to achieve secure user identification and authentication to multiple security‐protected systems simultaneously through a single operation. The proposed scheme is based on the well‐known RSA cryptosystem, the discrete logarithm problem, and the subset‐sum NP‐complete problem. Security analysis shows that the proposed scheme is secure to all known security attacks and can be easily implemented in various environments including very resource constrained environment such as Smart Cards. Copyright © 2008 John Wiley & Sons, Ltd.
Realising time limitation for cryptographic keys in secure multimedia distribution
Authors: Dunte Markus , Ruland Christoph 
Published: October 2008

AbstractIf the results of the latest studies for Internet usage are to be believed, worldwide 12 million TV consumers will be using Internet protocol TV (IPTV) instead of the traditional TV broadcasting by the year 2010. These figures were published by ABI Research in 2006. Furthermore, analysts of Informa Telecoms & Media are forecasting the worldwide grow in revenue of IPTV to be 10 billion dollar by 2010. The revolution that is described by these figures implies on the one hand an enormous increase in sales values but on the other hand causes problems in handling the data volume. Moreover, IPTV will be attracting criminal attacks like Pay‐TV has in traditional broadcasting. Therefore, not only efficient encoding of media data has to be applied to save transmission capacity but also security mechanisms should be established to prevent unauthorised access. This paper will give a short overview of possible infrastructure setup as well as a method for the use of time‐limited keys. Copyright © 2008 John Wiley & Sons, Ltd.
Intrauterine growth in multiple pregnancies in relation to fetal number, chorionicity and gestational age
Authors: Papageorghiou A. T. , Bakoulas V. , Sebire N. J. , Nicolaides K. H. 
Published: October 2008

AbstractObjectivesTo examine birth weight in dichorionic and monochorionic twins and trichorionic triplets, and to estimate the relative independent importance on growth of fetal number, chorionicity and gestational age.MethodsFour groups of pregnancies were examined: 12 816 singleton pregnancies, 302 monochorionic twin pregnancies, 569 dichorionic twin pregnancies, and 97 trichorionic triplet pregnancies. Chorionicity was determined at 10–14 weeks on the basis of the presence or absence of the lambda sign in twins, and by examining the ipsilon zone in triplets. The relationship between birth weight and gestational age in singletons was established, and using this equation the expected mean birth weights for all gestational ages were calculated. For each case in all groups, the difference between the observed birth weight for each fetus and the appropriate normal mean for gestation in singletons was calculated (Z‐score). Multiple regression analysis was used to examine the independent contribution of gestational age, number of fetuses and chorionicity in the prediction of actual birth weight and birth weight Z‐score.ResultsBirth weight Z‐score was significantly lower than the expected mean in singletons for dichorionic twins, monochorionic twins and trichorionic triplets (t = 15.4, P < 0.0001, t = 21.7, P < 0.0001 and t = 19.9, P < 0.0001, respectively). Furthermore, the reduction in expected birth weight was significantly greater for monochorionic twins and trichorionic triplets compared with dichorionic twins (t = 6.3, P < 0.0001 and t = 7.8, P < 0.0001, respectively). Multiple regression analysis demonstrated that number of fetuses, presence of a monochorionic placenta and gestational age were independently associated with birth weight Z‐score, the strongest effect being fetal number, followed by monochorionicity (t = − 23.4, P < 0.0001, t = − 8.3, P < 0.0001 and t = − 4.9, P < 0.0001, respectively).ConclusionsThe finding that monochorionic twins were of lower adjusted birth weight than dichorionic twins, and the significant independent effect of chorionicity on birth weight suggest that monochorionic placentation in itself has an effect on intrauterine growth. The effect of fetal number independent of chorionicity is demonstrated by the lower birth weight of trichorionic triplets compared with dichorionic twins. Copyright © 2008 ISUOG. Published by John Wiley & Sons, Ltd.