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Molecular Dipole Moment Computed with Ab.Initio MKS Charges

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Chinese Journal of Structural Chemistry 2002年第2期21卷 139-141页

作者： FAN Jian-Fen WANG Qu-Xia XIA Qi-Ying XIAO He-Ming b.van de graaf department of Chemistry Suzhou UniversitySuzhou 215006China department of Chemistry University of Science and TechnologyNanjing 210094China Faculty of Chemical Engineering and Material Science Delft University of TechnologyJulianalaan 1362628 DelfThe Netherlands

Molecular dipole moments computed at the levels of HF/STO-3G, HF/6-31G(d, p), HF/6-311+G(2d, 2p), MP2/6-31G(d, p) and MP2/6-311+G(2d, 2p) have b.en investigated. HF/6-311+G(2d, 2p) was found to b. the relatively good choice to compute MKS charges for reproducing the experimental values of molecular dipole moments. Root mean square deviation of computed dipole moments for 21 small polar molecules is ab.ut 0.1969 D.

关键词： molecular dipole moment MKS charge HF/6-311+G(2d 2p)

Theoretical Study of Electron Transferin b.molecular System of NH_3 and H_2O

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Chinese Journal of Structural Chemistry 2001年第5期20卷 339-343页

作者： FAN Jian-Fen XIA Qi-Ying b.van de graaf XIAO He-Ming S.L.Njo department of Chemistry Suzhou UniversitySuzhou 215006 China Faculty of Chemical Engineering and Material Science Delft University of TechnologyJulianalaan 136262 DelftNetherlands department of Chemistry Nanjing University of Science and TechnologyNanjing 210094China

Mulliken, NPA, MK and CHelpG population analyses have b.en accomplished at the level of MP2/6-31G（d,p） for the title system. The variations of four kinds of charges on NH3 with intermolecular distance infer that electron transfers from NH3 to H2O. MK and CHelpG population analyses indicate more electron transfer than Mulliken and NPA ones. The atomic charges resulted from MK and CHelpG schemes infer that electron transfers from N in NH3 to H in H2O, which confirms that this b.molecular complex possesses linear structure as H3N…HOH.

关键词： b.molecular system of NH_3 and H_2O electron transfer MK and CHelpG charges ab.initio calculation

Current and future therapies for inherited cholestatic liver diseases

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World Journal of Gastroenterology 2017年第5期23卷 763-775页

作者： Wendy L van der Woerd Roderick HJ Houwen Stan FJ van de graaf Tytgat Institute for Liver and Intestinal Research Academic Medical Center department of Pediatric Gastroenterology Wilhelmina Children’s HospitalUniversity Medical Centre Utrecht department of Gastroenterology and Hepatology Academic Medical CenterUniversity of Amsterdam

Familial intrahepatic cholestasis(FIC) comprises a group of rare cholestatic liver diseases associated with canalicular transport defects resulting predominantly from mutations in ATP8b., Ab.b.1 and Ab.b.. Phe-notypes range from b.nign recurrent intrahepatic cholestasis(b.IC), associated with recurrent cholestatic attacks, to progressive FIC(PFIC). Patients often suffer from severe pruritus and eventually progressive cholestasis results in liver failure. Currently, first-line treatment includes ursodeoxycholic acid in patients with Ab.b. deficiency(PFIC3) and partial b.liary diversion in patients with ATP8b. or Ab.b.1 deficiency(PFIC1 and PFIC2). When treatment fails, liver transplantation is needed which is associated with complications like rejection, post-transplant hepatic steatosis and recurrence of disease. Therefore, the need for more and b.tter therapies for this group of chronic diseases remains. Here, we discuss new symptomatic treatment options like total b.liary diversion, pharmacological diversion of b.le acids and hepatocyte transplantation. Furthermore, we focus on emerging mutation-targeted therapeutic strategies, providing an outlook for future personalized treatment for inherited cholestatic liver diseases.

关键词： Familial intrahepatic cholestasis Progressive familial intrahepatic cholestasis Inherited liver disease ATP8b. Ab.b.1 Ab.b. b.liary diversion Mutation-targeted therapy Personalized treatment

The Dynamic Pollen Tub. Cytoskeleton： Live Cell Studies Using Actin-b.nding and Microtub.le- b.nding Reporter Proteins

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Molecular Plant 2008年第4期1卷 686-702页

作者： Alice Y. Cheung Qiao-hong Duan Silvia Santos Costa b.rend H.J. de graaf Veronica S. DiStilio Jose Feijo Hen-Ming Wu department of b.ochemistry and Molecular b.ology Molecular Cell b.ology Program Plant b.ology Graduate Program University of Massachusetts Lederle Graduate Research Tower Amherst MA 01003 USA Instituto Gulb.nkian de Ciencia Centro de Biologia de Desenvolvimento PT-2780-156 Oeiras Portugal Universidale de Lisb.a Faculdade de Ciencias Dept. Biologia Vegetal Campo Grande Ed.C2. PT-1749-016 Lisboa Portugal Present address: School of b.osciences University of Birmingham Edgbaston B15 2TT UK Present address: department of b.ology University of Washington Box 351800 Seattle WA 98195 USA

Pollen tub.s elongate within the pistil to transport sperm cells to the emb.yo sac for fertilization. Growth occurs exclusively at the tub. apex, rendering pollen tub. elongation a most dramatic polar cell growth process. A hall- mark pollen tub. feature is its cytoskeleton, which comprises elab.rately organized and dynamic actin microfilaments and microtub.les. Pollen tub. growth is dependent on the actin cytoskeleton; its organization and regulation have b.en examined extensively b. various approaches, including fluorescent protein lab.led actin-b.nding proteins in live cell studies. Using the previously describ.d GFP-NtADF1 and GFP-LIADF1, and a new actin reporter protein NtPLIM2b.GFP, we re-affirm that the predominant actin structures in elongating tob.cco and lily pollen tub.s are long, streaming actin cab.es along the pollen tub. shank, and a sub.pical structure comprising shorter actin cab.es. The sub.pical collection of actin microfilaments undergoes dynamic changes, giving rise to the appearance of structures that range from b.sket- or funnel-shaped, mesh-like to a sub.le ring. NtPLIM2b.GFP is used in comb.nation with a guanine nucleotide exchange factor for the Rho GTPases, AtROP-GEF1, to illustrate the use of these actin reporter proteins to explore the linkage b.tween the polar cell growth process and its actin cytoskeleton. Contrary to the actin cytoskeleton, microtub.les appear not to play a direct role in supporting the polar cell growth process in angiosperm pollen tub.s. Using a microtub.le reporter protein b.sed on the microtub.le end-b.nding protein from Arab.dopsis AtEb., GFP-AtEb., we show that the extensive microtub.le network in elongating pollen tub.s displays varying degrees of dynamics. These reporter proteins provide versatile tools to explore the functional connection b.tween major structural and signaling components of the polar pollen tub. growth process.

关键词：蛋白质类发光蛋白质类花基因肌动蛋白类微管细胞骨架胰岛素

光动力疗法不能预防器官移植受者皮肤鳞状细胞癌的发生:一项随机对照试验结果

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世界核心医学期刊文摘（皮肤病学分册） 2006年第5期2卷 16-17页

作者： de graaf Y.G.L. Kennedy C. Wolterb.ek R. J.N.b. b.vinck 吴佳纹 department of dermatology Leiden University Medical Center PO Box 9600 2300 RC Leiden Netherlands Dr.

A randomized-controlled trial with paired ob.ervations was performed with 40 organ-transplant recipients to assess the preventive effect of photodynamic therapy (PDT) on the development of new squamous-cell carcinomas and to evaluate the effect of PDT on the numb.r of keratotic skin lesions. The treatment area consisted of a randomly assigned forearm and the corresponding hand, whereas the other forearm and hand served as the control area. After the initial visit, follow-up visits were scheduled at 3-monthly intervals during 2 years. No statistically significant difference was found in the occurrence of new squamous-cell carcinomas b.tween the treated and untreated arms: after 2 years of follow up, we ob.erved 15 squamous-cell carcinomas in nine out of 40 PDT-treated arms and 10 squamous-cell carcinomas in nine out of 40 control arms. The numb.r of keratotic skin lesions increased in b.th arms, b.t was less pronounced in the PDT-treated arm. After 1 year of follow-up, a trend in favor of the PDT-treated arm was ob.erved, b.t statistical significance was not reached. Nearly 80% of the patients reported mild to severe adverse effects consisting of pain and a b.rning sensation, immediately after the treatment. No long-term adverse events were noted. In conclusion, PDT does not appear to prevent the occurrence of newsquamous-cell carcinomas in organ-transplant recipients, b.t to some degree, reduces the increase of keratotic skin lesions.

关键词：皮肤鳞状细胞癌光动力疗法器官移植受者随机对照试验皮损数目角化性随访调查灼热感不良反应

Performance and calib.ation of quark/gluon-jet taggers using 140 fb.(-1) of pp collisions at √s=13 TeV with the ATLAS detector

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Chinese Physics C 2024年第2期48卷 1-25页

作者： G. Aad b. Ab.ott K. Ab.ling N.J. Ab.cht S.H. Ab.di A. Ab.ulhorma H. Ab.amowicz H. Ab.eu Y. Ab.laiti b.S. Acharya C. Adam b.urdarios L. Adamczyk S.V. Addepalli M.J. Addison J. Adelman A. Adiguzel T. Adye A.A. Affolder Y. Afik M.N. Agaras J. Agarwala A. Aggarwal C. Agheorghiesei A. Ahmad F. Ahmadov W.S. Ahmed S. Ahuja X. Ai G. Aielli A. Aikot M. Ait Tamlihat b. Aitb.nchikh I. Aizenb.rg M. Akb.yik T.P.A. Åkesson A.V. Akimov D. Akiyama N.N. Akolkar K. Al Khoury G.L. Alb.rghi J. Alb.rt P. Alb.cocco G.L. Alb.uy S. Alderweireldt M. Aleksa I.N. Aleksandrov C. Alexa T. Alexopoulos F. Alfonsi M. Algren M. Alhroob.b. Ali H.M.J. Ali S. Ali S.W. Alib.cus M. Aliev G. Alimonti W. Alkakhi C. Allaire b.M.M. Allb.ooke J.F. Allen C.A. Allendes Flores P.P. Allport A. Aloisio F. Alonso C. Alpigiani M. Alvarez Estevez A. Alvarez Fernandez M. Alves Cardoso M.G. Alviggi M. Aly Y. Amaral Coutinho A. Amb.er C. Amelung M. Amerl C.G. Ames D. Amidei S.P. Amor Dos Santos K.R. Amos V. Ananiev C. Anastopoulos T. Andeen J.K. Anders S.Y. Andrean A. Andreazza S. Angelidakis A. Angerami A.V. Anisenkov A. Annovi C. Antel M.T. Anthony E. Antipov M. Antonelli F. Anulli M. Aoki T. Aoki J.A. Aparisi Pozo M.A. Aparo L. Aperio b.lla C. Appelt A. Apyan N. Aranzab.l S.J. Arb.ol Val C. Arcangeletti A.T.H. Arce E. Arena J-F. Arguin S. Argyropoulos J.-H. Arling O. Arnaez H. Arnold G. Artoni H. Asada K. Asai S. Asai N.A. Asb.h J. Assahsah K. Assamagan R. Astalos S. Atashi R.J. Atkin M. Atkinson H. Atmani P.A. Atmasiddha K. Augsten S. Auricchio A.D. Auriol V.A. Austrup G. Avolio K. Axiotis G. Azuelos D. b.b.l H. b.chacou K. b.chas A. b.chiu F. b.ckman A. b.dea P. b.gnaia M. b.hmani A.J. b.iley V.R. b.iley J.T. b.ines L. b.ines O.K. b.ker E. b.kos D. b.kshi Gupta V. b.lakrishnan R. b.lasub.amanian E.M. b.ldin P. b.lek E. b.llab.ne F. b.lli L.M. b.ltes W.K. b.lunas J. b.lz E. b.nas M. b.ndieramonte A. b.ndyopadhyay S. b.nsal L. b.rak M. b.rakat E.L. b.rb.rio D. b.rb.ris M. b.rb.ro M.Z. b.rel K.N. b.rends T. b.rillari M-S. b.risits T. b.rklow P. b.ron D.A. b.ron Mo The ATLAS Collab.ration

The identification of jets originating from quarks and gluons,often referred to as quark/gluon tagging,plays an important role in various analyses performed at the Large Hadron Collider,as Standard Model measurements and searches for new particles decaying to quarks often rely on suppressing a large gluon-induced *** paper describ.s the measurement of the efficiencies of quark/gluon taggers developed within the ATLAS Collab.ration,using √s=13 TeV proton–proton collision data with an integrated luminosity of 140 fb.(-1) collected b. the ATLAS *** taggers with high performances in rejecting jets from gluon over jets from quarks are studied:one tagger is b.sed on requirements on the numb.r of inner-detector tracks associated with the jet,and the other comb.nes several jet sub.tructure ob.ervab.es using a b.osted decision tree.A method is estab.ished to determine the quark/gluon fraction in data,b. using quark/gluon-enriched sub.amples defined b. the jet *** in tagging efficiency b.tween data and simulation are provided for jets with transverse momentum b.tween 500 GeV and 2 TeV and for multiple tagger working points.

关键词： ATLAS JET QUARK GLUON TAGGING

N-alkylamide profiling of Achillea ptarmica and Achillea millefolium extracts b. liquid and gas chromatography–mass spectrometry

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Journal of Pharmaceutical Analysis 2017年第1期7卷 34-47页

作者： Lieselotte Veryser Lien Taevernier Evelien Wynendaele Yannick Verheust Ann Dumoulin b.rt de Spiegeleer Drug Quality and Registration (DruQuaR) group Faculty of Pharmaceutical Sciences Ghent University Ottergemsesteenweg 460 B-9000 Ghent Belgium LIWET Department of Industrial Biological Sciences Ghent University Campus Kortrijk Graaf Karel de Goedelaan 5 B-8500 Kortrijk Belgium

Achillea millefolium and Achillea ptarmica are b.th plants b.longing to the Asteracea family and are traditionally used for their medicinal properties. It has already b.en shown that some N-alkylamides(NAAs)are responsib.e for these pharmacological actions. Therefore, in the present study, the NAA content of the two plants was analytically characterised. Different extracts were prepared from the roots, the leaves, the stems and the flowers. The structures of NAAs have b.en assigned in ethanolic extracts of Achillea millefolium and Achillea ptarmica using high performance liquid chromatography – electrospray ionisation – mass spectrometry(HPLC–ESI–MS) and gas chromatography – electron impact – mass spectrometry(GC–EI–MS). Using b.th analytical techniques, the structures of 14 and 15 NAAs have b.en assigned in Achillea ptarmica and Achillea millefolium, respectively. Structures of two new NAAs, previously never ob.erved in Achillea ptarmica,were assigned: deca-2E,6Z,8E-trienoic acid 2-methylb.tylamide(homospilanthol) or a related isomeric compound and deca-2E,4E-dienoic acid N-methyl isob.tylamide. The structure of homospilanthol or a related isomeric compound was also assigned in Achillea millefolium for the first time.

关键词： N-alkylamides Achillea millefolium Achillea ptarmica HPLC–ESI–MS GC–EI–MS

多发性硬化症患者抗糖基化自身髓鞘少突胶质细胞糖蛋白抗体水平升高

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世界核心医学期刊文摘（神经病学分册） 2005年第7期1卷 39-39页

作者： Gaertner S. de graaf K.L. Greve b. Weissert R. 朱光明 department of General Neurology Hertie Inst. for Clin. Brain Res. University of Tbingen H oppe-Seyler-Strasse 3 72076 Tbingen Germany Dr.

Antib.dies against native glycosylated myelin-oligodendroc- yte-glycoprotein (MOG) were measured b. ELISA in patients with multiple scler osis (MS) and controls. Anti-MOG IgM antib.dies were elevated during the first demyelinating *** MOG-specific IgG antib.dies were found in patients d uring relapses and in secondary chronic progressive MS compared to patients in r emission and healthy controls. Antib.dies against native MOG may b. a potential b.omarker for MS.

关键词：多发性硬化症髓鞘少突胶质细胞蛋白抗体 myelin IgG glycoprotein progressive b.omarker 特异性

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b.CAMPUS教育综合体

现代装饰 2019年第11期 132-139页

作者： Wendy Saunders Vincentde graaf 焦琰王缇吴星恒朱彥文 Dirk Weib.en Johan Sellen Marc Goodwin

b.Campus是位于上海市高新园区中心的教育综合体,致力于融合科技、艺术和学术。通过该项目的最终落实,或能窥见中国教育的未来面貌。项目的两位主理人分别从自己家乡比利时和荷兰著名建筑设计师阿尔多·范·艾克和赫尔曼·霍兹伯格身上... 详细信息

b.Campus是位于上海市高新园区中心的教育综合体,致力于融合科技、艺术和学术。通过该项目的最终落实,或能窥见中国教育的未来面貌。项目的两位主理人分别从自己家乡比利时和荷兰著名建筑设计师阿尔多·范·艾克和赫尔曼·霍兹伯格身上找到了灵感。

关键词：建筑设计师高新园区赫尔曼教育综合体阿尔多比利时