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One ring is sufficient to inhibit α-synuclein aggregation

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Neural Regeneration Research 2022年第3期17卷 508-511页

作者： Samuel Peña-Díaz Salvador Ventura institut de Biotecnologia i Biomedicina Universitat Autònoma de BarcelonaBellaterraSpain departament de Bioquímica i Biologia Molecular Universitat Autònoma de BarcelonaBellaterraSpain instituciócatalana de recerca i estudis avançats(icrea) BarcelonaSpain

Parkinson's disease,the second most prevalent neurodegenerative disorder worldwide,is characterized by a progressive loss of dopaminergic neurons in substantia nigra pars compacta,causing motor *** disorder's main hallmark is the formation of intraneuronal protein inclusions,named Lewy bodies and *** major component of these arrangements is α-synuclein,an intrinsically disordered and soluble protein that,in pathological conditions,can form toxic and cell-to-cell transmissible amyloid *** α-synuclein aggregation has attracted significant effort in the search for a disease-modifying therapy for Parkinson's *** molecules like Synu Clean-D,epigallocatechin gallate,trodusquemine,or anle138 b exemplify this therapeutic ***,we describe a subset of compounds containing a single aromatic ring,like dopamine,ZPDm,gallic acid,or entacapone,which act as molecular chaperones against α-synuclein *** simplicity of their structures contrasts with the complexity of the aggregation process,yet the block efficiently α-synuclein assembly into amyloid fibrils,in many cases,redirecting the reaction towards the formation of non-toxic off-pathway ***,some of these compounds can disentangle mature α-synuclein amyloid *** simple structures allow structure-activity relationship analysis to elucidate the role of different functional groups in the inhibition of α-synuclein aggregation and fibril dismantling,making them informative lead scaffolds for the rational development of efficient drugs.

关键词： amyloid aromatic rings dopamine inhibition neurodegeneration oligomers Parkinson's disease protein aggregation α-synuclein

Thermal manipulation of plasmons in atomically thin films

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Light(Science & Applications) 2020年第1期9卷 1179-1189页

作者： Eduardo J.C.Dias Renwen Yu F.Javier Garcia de Abajo iCFO-institut de Ciencies Fotoniques The Barcelona Institute of Science and Technology08860 Castelldefels(Barcelona)Spain icrea-institucio catalana de recerca i estudis avançats Passeig Lluis Companys 2308010 BarcelonaSpain

Nanoscale photothermal effects enable important applications in cancer therapy,imaging and *** effects also induce substantial changes in the optical response experienced by the probing light,thus suggesting their application in all-optical ***,we demonstrate the ability of graphene,thin metal films,and graphene/metal hybrid systems to undergo photothermal optical modulation with depths as large as>70%over a wide spectral range extending from the visible to the terahertz frequency *** envision the use of ultrafast pump laser pulses to raise the electron temperature of graphene during a picosecond timescale in which its mid-infrared plasmon resonances undergo dramatic shifts and broadenings,while visible and near-infrared plasmons in the neighboring metal films are severely attenuated by the presence of hot graphene *** study opens a promising avenue toward the active photothermal manipulation of the optical response in atomically thin materials with potential applications in ultrafast light modulation.

关键词： pump visible films

18-μJ energy, 160-kHz repetition rate, 250-MW peak power mid-iR OPCPA

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Chinese Optics Letters 2013年第1期11卷 84-86页

作者： M. Hemmer A. Thai M. Baudisch H. ishizuki T. Taira J. Biegert iCFO-institut de Ciencies Fotoniques Mediterranean Technology Park Laser Research Center for Molecular Science Inst. for Molecular Science icrea-instituci catalana de recerca i estudis avan cats

Progresses on the development of a high repetition rate mid-iR laser source suitable for the next gen- eration of high-field physics experiments are reported. The presented optical parametric chirped pulse amplification （OPCPA） source currently delivers carrier-envelope phase （CEP）-stable 67-fs duration optical pulses with up to 18-μJ output energy at 160-kHz repetition rate. The focusability of the output beam （M^2 -2） enables peak intensities exceeding 1014 W/cm^2 and the record output energy stability-below 1% power fluctuation over 4.5 h makes this source a key enabler for the strong field physics community.

关键词： kHz repetition rate rate J energy iR

A Semi-Lagrangian deterministic Solver for the Semiconductor Boltzmann-Poisson System

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Communications in Computational Physics 2007年第5期2卷 1027-1054页

作者： Jose A.Carrillo Armando Majorana Francesco Vecil icrea(instituci´o catalana de recerca i estudis avan¸cats)and departament de Matem`atiques Universitat Aut`onoma de BarcelonaE-08193 BellaterraSpain Dipartimento di Matematica e informatica Universit`a di CataniaCataniaItaly. departament de Matem`atiques Universitat Aut`onoma de BarcelonaE-08193 BellaterraSpain.

in this paper we develop a deterministic numerical method for solving the Boltzmann transport equation for semiconductors based on a transport-collision timesplitting *** phases are solved by means of accurate flux-balance methods while collision steps are computed in the original *** experiments are shown allowing for a discussion of this method with respect to other present in the literature.

关键词： Kinetic equations for semiconductors semi-Lagrangian schemes splitting schemes.

Roles of the human microbiome in cancer

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Hepatobiliary Surgery and Nutrition 2021年第4期10卷 558-560页

作者： Toni Gabaldón Barcelona Supercomputing Centre(BCS-CNS) BarcelonaSpain institute for Research in Biomedicine(iRB) The Barcelona Institute of Science and Technology(BIST)BarcelonaSpain instituciócatalana de recerca i estudis avançats(icrea) BarcelonaSpain

All external surfaces and internal mucosae of the human body are inhabited by rich microbial ecosystems,collectively known as the human *** microbial communities,formed by bacteria,archaea,fungi,protozoa and viruses i... 详细信息

关键词： collective cancer mucosa

Durable, superhydrophobic, antireflection, and low haze glass surfaces using scalable metal dewetting nanostructuring

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Nano Research 2013年第6期6卷 429-440页

作者： Daniel infante Karl W. Koch Prantik Mazumder Lili Tian Albert Carrilero Domenico Tullit David Baker Valerio Pruneri iCFO-institut de Ciencies Fotbniques Av. Carl Friedrich Gauss 3 08860 Castelldefels Barcelona Spain icrea-institucio catalana de recerca i estudis avan~ats Passeig Llu/s Companys 2308010 Barcelona Spain Coming incorporated Sullivan Park Coming NY 14831 USA

in this paper we report a multifunctional nanostructured surface on glass that, for the first time, combines a wide range of optical, wetting and durability properties, including low omnidirectional reflectivity, low haze, high transmission, superhydrophobicity, oleophobicity, and high mechanical resistance. Nanostructures have been fabricated on a glass surface by reactive ion etching through a nanomask, which is formed by dewetting ultrathin metal films （〈 10 nm thickness） subjected to rapid thermal annealing （RTA）. The nanostructures strongly reduce the initial surface reflectivity （-4%）, to less than 0.4% in the 390--800 nm wavelength range while keeping the haze at low values （〈 0.9%）. The corresponding water contact angle （0c） is -24.5~, while that on a flat surface is -43.5~. The hydrophilic wetting nanostructure can be changed into a superhydrophobic and oleophobic surface by applying a fluorosilane coating, which achieves contact angles for water and oil of -156.3~ and -116.2~, respectively. The multicomponent composition of the substrate （Coming~ glass） enables ion exchange through the surface, so that the nanopillars＇ mechanical robustness increases, as is demonstrated by the negligible changes in surface morphology and optical performance after 5,000-run wipe test. The geometry of the nanoparticles forming the nanomask depends on the metal material, initial metal thickness and RTA parameters. in particular we show that by simply changing the initial thickness of continuous Cu films we can tailor the metal nanoparticles＇ surface density and size. The developed surface nanostructuring does not require expensive lithography, thus it can be controlled and implemented on an industrial scale, which is crucial for applications.

关键词： nanostructures surface modification antireflective superhydrophobic/philicsurfaces self-assembly dewetting

Modeling the impact of surveillance activities combined with physical distancing interventions on COViD-19 epidemics at a local level

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infectious Disease Modelling 2022年第4期7卷 811-822页

作者： Guan-Jhou Chen John RBPalmer Frederic Bartumeus Ana Alba-Casals College of Medicine National Taiwan UniversityTaipeiTaiwan Min-Sheng General Hospital TaoyuanTaiwan department of Political and Social Sciences Universitat Pompeu FabraBarcelonaSpain Centre d’estudis avançats de Blanes(CEAB-CSiC) Blanes17300Spain Centre de recerca Ecológica i Aplicacions Forestals(CREAF) Cerdanyola del Vallès08193Spain instituciòcatalana de recerca i estudis avançats(icrea) Barcelona08010Spain Centre de recerca en Sanitat Animal(CReSA) Institut de Recerca i Tecnologia AgroalimentàriesSpain

Physical distancing and contact tracing are two key components in controlling the COViD-19 *** their interaction at local level is important for *** propose a flexible modeling framework to assess the effect of combining contact tracing with different physical distancing *** scenario tree analyses,we compute the probability of COViD-19 detection using passive surveillance,with and without contact tracing,in metropolitan *** estimates of detection probability and the frequency of daily social contacts are fitted into an age-structured susceptible-exposed-infectious-recovered compartmental model to simulate the epidemics considering different physical distancing scenarios over a period of 26 *** the original Wuhan strain,the probability of detecting an infected individual without implementing physical distancing would have been 0.465,0.515,0.617,and 0.665 in designated age groups(0e14,15e49,50e64,and>65),*** the physical distancing measures were reinforced and the disease circulation decreased,the interaction between the two interventions resulted in a reduction of the detection probabilities;however,despite this reduction,active contact tracing and isolation remained an effective supplement to physical *** we relied solely on passive surveillance for diagnosing COViD-19,the model required a minimal 50%(95%credible interval,39e69%)reduction of daily social contacts to keep the infected population under 5%,as compared to the 36%(95%credible interval,22e56%)reduction with contact tracing *** simulation with the B.1.1.7 and B.1.167.2 strains shows similar *** simulations showed that a functioning contact tracing program would reduce the need for physical distancing and mitigate the COViD-19 epidemics.

关键词： SARS-CoV-2 Physical distancing Social mixing pattern Contact tracing Scenario tree analysis

Using density functional calculations to elucidate atomic ordering of Pd-Rh nanoparticles at sizes relevant for catalytic applications

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Chinese Journal of Catalysis 2019年第11期40卷 1749-1757页

作者： Lorena Vega Hristiyan A.Aleksandrov Konstantin M.Neyman departament de Ciència dels Materials i Química Física&institut de Química Teòrica i Computacional Universitat de Barcelona08028 BarcelonaSpain Faculty of Chemistry and Pharmacy University of Sofia1126 SofiaBulgaria instituciócatalana de recerca i estudis avan?ats(icrea) 08010 BarcelonaSpain

Pd-Rh nanoparticles are known to easily undergo surface restructuring in reactive environment. This study quantifies, with the help of density functional(DFT) calculations and a novel topological approach, atomic ordering and surface segregation effects in Pd-Rh particles with compositions 1:3, 1:1 and 3:1 containing up to 201 atoms(ca. 1.7 nm). The obtained data are used to reliably optimise energetically preferred atomic orderings in inaccessible by DFT Pd-Rh particles containing thousands of atoms and exhibiting sizes exceeding 5 nm, which are typical for catalytic metal particles. it is outlined, how segregation effects on the surface arrangement of Pd-Rh nanoalloy catalysts induced by adsorbates can be evaluated in a simple way within the present modelling setup.

关键词： density functional calculations Atomic ordering Pd Rh nanoparticles Size relevant

On the possibility that PbZrO_(3) not be antiferroelectric

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npj Computational Materials 2021年第1期7卷 1812-1821页

作者： Hugo Aramberri Claudio Cazorla Massimiliano Stengel Jorge Íñiguez Materials Research and Technology department Luxembourg Institute of Science and Technology5 Avenue des Hauts-FourneauxL-4362 Esch/AlzetteLuxembourg departament de Física Universitat Politècnica de CatalunyaCampus Nord B4-B5Barcelona 08034Spain institut de Ciència de Materials de Barcelona(iCMAB-CSiC) Campus UAB08193 BellaterraSpain icrea-instituciócatalana de recerca i estudis avançats 08010 BarcelonaSpain department of Physics and Materials Science University of Luxembourg41 Rue du BrillBelvaux L-4422Luxembourg

Lead zirconate(PbZrO_(3))is considered the prototypical antiferroelectric material with an antipolar ground ***,several experimental and theoretical works hint at a partially polar behaviour in this compound,indicating that the polarization may not be completely *** this work,we propose a simple ferrielectric structure for lead ***-principles calculations reveal this state to be more stable than the commonly accepted antiferroelectric phase at low temperatures,possibly up to room temperature,suggesting that PbZrO_(3)may not be antiferroelectric at ambient *** discuss the implications of our discovery,how it can be reconciled with experimental observations and how the ferrielectric phase could be obtained in practice.

关键词： ferroelectric ambient phase