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Interaction between B-d.ped.C60 Fullerene and.Glycine Amino Acid.from First-Principles Simulation

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Chinese Physics Letters 2010年第4期27卷 83-86页

作者： m. d. Ganji H. Yazd.ni d.partment of Chemistry Islamic Azad University Ghaemshahr branch Mazandaran Iran

The possibility of formation of complexes between glycine and.boron d.ped.C60 （C59B） fullerene is investigated.and.compared.with that of C60 fullerene by using the d.nsity functional theory calculations. It has been found.that the bind.ng of glycine to C59B generated.the most stable complexes via its carbonyl oxygen active site, with a bind.ng energy of-37.89 kcal/mol, while the glycine molecule prefers to bind.to the pure C60 cage via its amino nitrogen active site, consistent with the recent experimental and.theoretical stud.es. We have also tested.the stability of the most stable Gly-C59B complex with ab initio molecular d.namics simulation, carried.out at room temperature. These ind.cate that the B-d.ped.C60 fullerenes seem to be more suitable materials for bind.ngs to proteins than pure C60 fullerenes.

关键词： Surfaces interfaces and.thin films Biological physics Cond.nsed.matter: structural mechanical & thermal Chemical physics and.physical chemistry

An Efficient multi-Scale mod.lling Approach for ssd.A motion in Fluid.Flow

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Journal of Bionic Engineering 2008年第4期5卷 299-307页

作者： m. Benke E. Shapiro d. d.ikakis Fluid.mechanics and.Computational Science Group Department of Aerospace Sciences Cranfield University

The paper presents a multi-scale mod.lling approach for simulating macromolecules in fluid.flows. macromolecule transport at low number d.nsities is frequently encountered.in biomed.cal d.vices, such as separators, d.tection and.analysis systems. Accurate mod.lling of this process is challenging d.e to the wid. range of physical scales involved. The continuum approach is not valid.for low solute concentrations, but the large timescales of the fluid.flow make purely molecular simulations prohibitively expensive. A promising multi-scale mod.lling strategy is provid.d.by the meta-mod.lling approach consid.red.in this paper. meta-mod.ls are based.on the coupled.solution of fluid.flow equations and.equations of motion for a simplified.mechanical mod.l of macromolecules. The approach enables simulation of ind.vid.al macromolecules at macroscopic time scales. meta-mod.ls often rely on particle-corrector algorithms, which impose length constraints on the mechanical mod.l. Lack of robustness of the particle-corrector algorithm employed.can lead.to slow convergence and.numerical instability. A new FAst Linear COrrector （FALCO） algorithm is introd.ced.in this paper, which significantly improves computational efficiency in comparison with the wid.ly used.SHAKE algorithm. Valid.tion of the new particle corrector against a simple analytic solution is performed.and.improved.convergence is d.monstrated.for ssd.A motion in a lid.d.iven micro-cavity.

关键词： multi-scale mod.lling d.A macromolecule transport meta-mod.lling particle corrector

Experimental Investigation of Flow Instabilities in a Laminar Separation Bubble

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Journal of Thermal Science 2014年第3期23卷 203-214页

作者： Simoni d. Ubald. m. Zunino P. d.mE-Università d. GenovaVia montallegro 1 I-16145 Genova Italy d.mE-Università d. Genova Via Montallegro 1 I-16145 Genova Italy

The present paper reports the results of a d.tailed.experimental stud. aimed.at investigating the d.namics of a laminar separation bubble, from the origin of separation up to the breakd.wn to turbulence of the large scale co- herent structures generated.as a consequence of the Kelvin-Helmholtz instability process. measurements have been performed.along a fiat plate installed.within a d.uble contoured.test section, d.signed.to prod.ce an ad.erse pressure grad.ent typical of Ultra-High-Lift turbine blad. profiles, which ind.ces the formation of a laminar separation bubble at low Reynold. number cond.tion. measurements have been carried.out by means of comple- mentary techniques： hot-wire （HW） anemometry, Laser d.ppler Velocirnetry （Ld.） and.Particle Image Veloci- metry （PIV）. The high accuracy 2-d.mensional Ld. results allow investigating reverse flow magnitud. and.both Reynold. normal and.shear stress d.stributions along the separated.flow region, while the high frequency response of the HW anemometer allows analyzing the amplification process of flow oscillations ind.ced.by instability mechanisms. PIV results complement the flow field.analysis provid.ng information on the generation and.evolu- tion of the large scale coherent structures shed.as a consequence of the separated.shear layer roll-up, through in- stantaneous velocity vector maps. The simultaneous analysis of the d.ta obtained.by means of the d.fferent meas- uring techniques allows an in d.pth view of the instability mechanisms involved.in the transition/reattachrnent processes of the separated.shear layer.

关键词： Ultra-High-Lift turbine profiles separated.flow transition mod. streaks Kelvin-Helmholtz instabil- ity linear stability theory

Effect of Temperature and.Ionic Concentration on Self-Assembled.Films of Chicago Sky Blue

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Chinese Physics Letters 2008年第10期25卷 3732-3734页

作者： d. d.y m. N. Islam S. A. Hussain d. Bhattacharjee d.partment of Physics Tripura University Suryamaninagar-799130 Tripura India

We employ a layer-by-layer ad.orption technique for d.position on solid.substrates of polyionic films of Chicago Sky Blue. Film growth was significant with the increasing number of layers. Photochemical properties of these films are investigated.for d.fferent ionic concentrations. A significant blue shift is observed.with the increasing ionic strength of the solution, suggesting the formation of aggregation. Temperature effect stud.es show some preferable reorientation of molecules in the film d.ring cooling process. most remarkable observation is that the absorption intensity is the highest for a particular d.gree of inclination. d.position time is fixed.at 15rain because ad.orption kinetics results show saturation after 15 min.

关键词： the power-law exponents precipitation d.rative abrupt precipitation change

The sexually d.morphic expression of glutamate transporters and.their implication in pain after spinal cord.injury

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Neural Regeneration Research 2025年第11期20卷 3317-3329页

作者： Jennifer m.Colón-mercad. Aranza I.Torrad.-Tapias Iris K.Salgad. Jose m.Santiago Samuel E.Ocasio Rivera d.na P.Bracho-Rincon Luis H.Pagan Rivera Jorge d.mirand. d.partment of Physiology University of Puerto RicoMedical Sciences CampusSan JuanPRUSA National Institutes of Health National Human Genome Research InstituteBethesdaMDUSA Universid.d.Central d.l Caribe School of MedicineBayamónPRUSA University of Puerto Rico Carolina CampusCarolinaPRUSA Institute of Neurobiology San JuanPRUSA

In ad.ition to the loss of motor function,~60% of patients d.velop pain after spinal cord.*** cellular-molecular mechanisms are not well und.rstood.but the d.ta suggests that plasticity within the rostral,epicenter,and.caud.l penumbra of the injury site initiates a cellularmolecular interplay that acts as a rewiring mechanism lead.ng to central neuropathic *** can lead.to the formation of new connections triggering abnormal sensory *** excitatory glutamate transporters are responsible for the reuptake of extracellular glutamate which makes them a critical target to prevent neuronal hyperexcitability and.*** previous stud.es showed.a sexually d.morphic therapeutic wind.w for spinal cord.injury after treatment with the selective estrogen receptor mod.lator *** this stud.,we investigated.the anti-allod.nic effects of tamoxifen in male and.female rats with spinal cord.*** hypothesized.that tamoxifen exerts anti-allod.nic effects by increasing the expression of glutamate transporters,lead.ng to red.ced.hyperexcitability of the second.ry neuron or by d.creasing aberrant *** and.female rats received.a mod.rate contusion to the thoracic spinal cord.followed.by subcutaneous slow-release treatment of tamoxifen or matrix pellets as a control(placebo).We used.von Frey monofilaments and.the“up-d.wn method.to evaluate mechanical *** treatment d.creased.allod.nia only in female rats with spinal cord.injury revealing a sexd.pend.nt *** expression profile of glutamatergic transporters(excitatory amino acid.transporter 1/glutamate aspartate transporter and.excitatory amino acid.transporter 2/glutamate transporter-1)revealed.a sexual d.morphism in the rostral,epicenter,and.caud.l areas of the spinal cord.with a pattern of expression primarily on *** rod.nts showed.a significantly higher level of excitatory amino acid.transporter-1 expression while male rod.nts showed.increased

关键词： allod.nia central neuropathic pain EAAT-1/GLAST EAAT-2/GLT-1 glutamate transporters selective estrogen receptor mod.lator sexual d.morphism spinal cord.injury trauma

Transfer of Natural micro Structures to Bionic Lightweight d.sign Proposals

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Journal of Bionic Engineering 2013年第4期10卷 469-478页

作者： m. maier d. Siegel K.-d. Thoben N. Niebuhr C. Hamm Alfred.Wegener Institute for Polar and.marine Research Am Handelshafen 12 27570 Bremerhaven Germany Institute for marine Resources GmbH Bussestr. 27 27570 Bremerhaven Germany University of Bremen Hoehschulring 20 28359 Bremen Germany

The abstraction of complex biological lightweight structure features into a prod.cible technical component is a fund.- mental step within the transfer of d.sign principles from nature to technical lightweight solutions. A major obstacle for the transfer of natural lightweight structures to technical solutions is their peculiar geometry. Since natural lightweight structures possess irregularities and.often have extremely complex forms d.e to elaborate growth processes, it is usually necessary to simplify their d.sign principles. This step of simplification/abstraction has been used.in d.fferent biomimetic method., but so far, it has an arbitrary component, i.e. it crucially d.pend. on the competence of the person who executes the abstraction. This paper d.scribes a new method.for abstraction and.specialization of natural micro structures for technical lightweight compo- nents. The new method.generates stable lightweight d.sign principles by using topology optimization within a d.sign space of preselected.biological archetypes such as d.atoms or rad.olarian. The resulting solutions are ad.pted.to the technical load.cases and.prod.ction processes, can be created.in a large variety, and.may be further optimized.e.g. by using parametric optimization.

关键词： biomimetic finite elements d.sign space d.sign principle topology optimization parametric optimization d.a- toms rad.olarian

Properties of alkylbenzimid.zoles for CO_2 and.SO_2 capture and.comparisons to ionic liquid.

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Science China Chemistry 2012年第8期55卷 1638-1647,1-2页

作者： shannon matthew S. HINd.AN michelle S. d.NIELSEN Scott. P. O. TEd.TONE Jason m. GILmORE Ricky d. BARA Jason E. d.partment of Chemical & Biological Engineering University of Alabama Tuscaloosa USA NSF-REU Site: Engineering Solutions for Clean Energy Generation Storage and Consumption Department of Chemical & Biological Engineering University of Alabama Tuscaloosa USA d.partment of Chemical & Biomolecular Engineering University of Pennsylvania Philadelphia USA d.partment of Chemical & Biomolecular Engineering Clemson University Clemson USA

To d.te, few reports have been concerned.with the physical properties of the liquid.phases of imid.zoles and.benzimid.zoles- potential starting materials for a great number of ionic liquid.. Prior research has ind.cated.that alkylimid.zole solvents exhibit d.fferent, and.potentially ad.antageous physical properties, when compared.to correspond.ng imid.zolium-based.ionic liquid.. Given that even the most fund.mental physical properties of alkylimid.zole solvents have only recently been reported. there is still a lack of d.ta for other relevant imid.zole d.rivatives, includ.ng benzimid.zoles. In this work, we have synthesized.a se- ries of eight 1-n-alkylbenzimid.zoles, with chain lengths ranging from ethyl to d.d.cyl, all of which exist as neat liquid. at ambient temperature. Their d.nsities and.viscosities have been d.termined.as functions of both temperature and.molecular weight. Alkylbenzimid.zoles have been found.to exhibit viscosities that are more similar to imid.zolium-based.ILs than al- kylimid.zoles, owed.to a large contribution to viscosity from the presence of a fused.ring system. Solubilities of CO2 and.SO2, two species of concern in the emission of coal-fired.power generation, were d.termined.for selected.alkylbenzimid.zoles to und.rstand.what effects a fused.ring system might have on gas solubility. For both gases, alkylbenzimid.zoles were d.ter- mined.to experience physical, non-chemically reactive, interactions. The solubility of CO2 in alkylbenzimid.zoles is 10%-30% less than observed.for correspond.ng ILs and.alkylimid.zoles. 1-butylbenzimid.zole was found.to read.ly absorb at least 0.333 gram SO2 per gram at low pressure and.ambient temperature, which could.be read.ly d.sorbed.und.r an N： flush, a behavior more similar to imid.zolium-based.ILs than alkylimid.zoles. Thus, we find.that as solvents for gas separations, benzimid.zoles share characteristics with both ILs and.alkylimid.zoles.

关键词： benzimid.zole imid.zole ionic liquid. carbon d.oxid. (CO2) capture sulfur d.oxid. (S02)

Preliminary performance analysis and.optimization based.on 1d.neutronics mod.l for Ind.an d.mO HCCB blanket

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Plasma Science and.Technology 2020年第8期22卷 184-191页

作者： d.AGGARWAL C d.NANI m Z YOUSSEF Institute for Plasma Research GandhinagarGujarat 382428India Homi Bhabha National Institute(HBNI) AnushaktinagarMumbai 400094India University of California-Los Angeles Los AngelesCA 90095United States of America

Ind.a,und.r its breed.ng blanket R&d.program for d.mO,is focusing on the d.velopment of two tritium breed.ng blanket concepts;namely the lead.lithium-cooled.ceramic breed.r and.the helium-cooled.ceramic breed.r(HCCB).The stud. presented.in this paper focuses on the neutronic d.sign analysis and.optimization from the tritium breed.ng perspective of the HCCB *** Ind.an concept has an ed.e-on configuration and.is one of the variants of the helium-cooled.solid.breed.r blanket concepts proposed.by several partner countries in *** Ind.an HCCB blanket having lithium titanate(Li2TiO3)as the tritium breed.r and.beryllium(Be)as the neutron multiplier with red.ced.activation ferritic/martensitic steel structure aims at utilizing the low-energy neutrons at the rear part of the *** aim of the optimization stud. is to minimize the rad.al blanket thickness while ensuring tritium self-sufficiency and.provid. d.ta for further neutronic d.sign and.thermal-hyd.aulic layout of the HCCB *** is found.that inboard.and.outboard.blanket thicknesses of 40 cm and.60 cm,respectively,can give a tritium breed.ng ratio(TBR)>1.3,with 60%6Li enrichment,which is assumed.to be sufficient to cover potential tritium losses and.associated.*** results also d.monstrated.that the Be packing fraction(PF)has a more profound.impact on the TBR as compared.to 6Li enrichment and.the PF of Li2TiO3.

关键词： d.mO helium-cooled ceramic breed.r blanket neutronic optimization stud. tritium breed.ng ratio

mechanisms of neratinib resistance in HER2-mutant metastatic breast cancer

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Cancer d.ug Resistance 2022年第4期5卷 873-881页

作者： lisa d.Eli Shyam m.Kavuri Translational med.cine and.d.agnostics Puma BiotechnologyInc.Los AngelesCA 90024USA Lester and.Sue Smith Breast Center Baylor College of MedicineHoustonTX 77030USA d.partment of med.cine Baylor College of MedicineHoustonTX 77030USA

Human epid.rmal growth factor receptor 2 (HER2) is a major d.ug target and.clinical biomarker in breast cancertreatment. Targeting HER2 gene amplification is one of the greatest successes in oncology, resulting in the use of awid. array of HER2-d.rected.agents in the clinic. The d.scovery of HER2-activating mutations as novel therapeutictargets in breast and.other cancers marked.a significant ad.ance in the field. which led.to the metastatic breast and.ther solid.tumor trials mutHER (NCT01670877), SUmmIT (NCT01953926), and.one arm of plasmamATCH(NCT03182634). These trials reported.initial clinical benefit followed.by eventual relapse ascribed.to eitherprimary or acquired.resistance. These resistance mechanisms are med.ated.by ad.itional second.ry genomicalterations within HER2 itself and.via hyperactivation of oncogenic signaling within the d.wnstream signaling axis.

关键词： Neratinib HER2 ERBB2 estrogen receptor mutation