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Computational screening of materials with extreme gap deformation potentials

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npj Computational Materials 2022年第1期8卷 1482-1491页

作者： Pedro Borlido jonathan Schmidt Hai-Chen Wang Silvana Botti Miguel A.L.Marques Institut für Festkörpertheorie und-optik Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy FacilityMax-Wien-Platz 107743JenaGermany CFisUC Department of PhysicsUniversity of CoimbraRua Larga3004-516CoimbraPortugal Institut für Physik Martin-Luther-Universität Halle-WittenbergD-06099HalleGermany

In this work,we present a large-scale study of gap deformation potentials based on density-functional theory calculations for over 5000 *** expected,in most cases the band gap decreases for increasing volume with deformation potentials that can reach values of almost−15 *** find,however,also a sizeable number of materials with positive deformation *** members of this group are halide perovskites,known for their applications in *** then focus on understanding the physical reasons for so different values of the deformation potentials by investigating the correlations between this property and a large number of other material and compositional *** also train explainable machine learning models as well as graph convolutional networks to predict deformation potentials and establish simple rules to understand predicted ***,we analyze in more detail a series of materials that have record positive and negative deformation potentials.

关键词： deformation properties. extreme

Osteogenesis imperfecta mutations in plastin 3 lead to impaired calcium regulation of actin bundling

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Bone Research 2020年第3期8卷 320-332页

作者： Christopher L.Schwebach Elena Kudryashova Weili Zheng Matthew Orchard.harper Smith Lucas A.Runyan Edward H.Egelman dmitri S.Kudryashov department of Chemistry and Biochemistry The Ohio State UniversityColumbusOH 43210USA Molecular Cellular and developmental Biology graduate program The Ohio State UniversityColumbusOH 43210USA department of Biochemistry and Molecular Genetics University of VirginiaCharlottesvilleVA 22908USA Biophysics graduate program The Ohio State UniversityColumbusOH 43210USA

Mutations in actin-bundling protein plastin 3(PLS3)emerged as a cause of congenital osteoporosis,but neither the role of PLS3 in bone development nor the mechanisms underlying PLS3-dependent osteoporosis are *** the over 20 identified osteoporosis-linked PLS3 mutations,we investigated all five that are expected to produce full-length *** of the mutations distorted an actin-binding loop in the second actin-binding domain of PLS3 and abolished F-actin bundling as revealed by cryo-EM reconstruction and protein interaction ***,the remaining four mutants fully retained F-actin bundling ***,they displayed defects in Ca2+sensitivity:two of the mutants lost the ability to be inhibited by Ca2+;while the other two became hypersensitive to *** group of the mutants with similar biochemical properties showed highly characteristic cellular ***-type PLS3 was distributed between lamellipodia and focal *** striking contrast,the Ca2+-hyposensitive mutants were not found at the leading edge but localized exclusively at focal adhesions/stress fibers,which displayed reinforced ***,the Ca2+-hypersensitive PLS3 mutants were restricted to lamellipodia,while chelation of Ca2+caused their redistribution to focal ***,the bundling-deficient mutant failed to co-localize with any F-actin structures in cells despite a preserved F-actin binding through a non-mutation-bearing actin-binding *** findings revealed that severe osteoporosis can be caused by a mutational disruption of the Ca2+-controlled PLS3’s cycling between adhesion complexes and the leading *** of the structural,biochemical,and cell biology insights enabled us to propose a molecular mechanism of plastin activity regulation by Ca2+.

关键词： cycling impaired striking

Microstructural characterization of polycrystalline materials by synchrotron X-rays

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Frontiers of Materials Science 2013年第2期7卷 156-169页

作者： Leyu n WANG Meimei LI jonathan ALMER Thomas BIELER Rozaliya BARABASH Nuclear Engineering division Argonne National Laboratory Lemont IL 60439 USA X-ray Science division Argonne National Laboratory Lemont IL 60439 USA department of Chemical Engineering & Materials Science Michigan State University East Lansing MI 48824 USA Materials Science & Technology division Oak Ridge National Laboratory Oak Ridge TN 37831 USA

Third generation synchrotron X-rays provide an unprecedented opportu- nity for microstructural characterization of many engineering materials as well as natural materials. This article demonstrates the usage of three techniques for the study of structural materials： differential-aperture X-ray microscopy （dAXM）, three-dimensional X- ray diffraction （3dXRd）, and simultaneous wide angle/small angle X-ray scattering （WAXS/SAXS）. dAXM is able to measure the 3d grain structure in polycrystalline materials with high spatial and angular resolution. In a deformed material, streaked diffraction peaks can be used to analyze local dislocation content in individual grains. Compared to dAXM, 3dXRd is able to map grains in bulk materials more quickly at the expense of spatial resolution. It is very useful for studying evolving microstructures when the materials are under deformation. WAXS/SAXS is suitable for studying materials with inhomogeneous structure, such as precipitate strengthened alloys. Structural informa- tion revealed by WAXS and SAXS can be combined for a deeper insight into material behavior. Future development and applications of these three techniques will also be discussed.

关键词： differential-aperture X-ray microscopy (dAXM) three-dimensional X-raydiffraction (3dXRd) wide angle/small angle X-ray scattering (WAXS/SAXS)

Micro computed tomography based finite element models for elastic and strength properties of 3d printed glass scaffolds

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Acta Mechanica Sinica 2021年第2期37卷 292-306页

作者： Erica Farina dario Gastaldi Francesco Baino Enrica Verne jonathan Massera Gissur Orlygsson Pasquale Vena department of Chemistry Materials and Chemical EngineeringPolitecnico di Milano20133 MilanoItaly department of Applied Science and Technology(dISAT) Politecnico di Torino10129 TurinItaly Tampere University Faculty of Medicine and Health TechnologyTampereFinland department of Materials Biotechnology and EnergyInnovation Center Iceland(ICI)112 ReykjavikIceland

In this study,the mechanical properties of glass scaffolds manufactured by robocasting are investigated through micro computed tomography(/x-CT)based finite element *** scaffolds are obtained by printing fibers along two perpendicular directions on parallel layers with a 90°tilting between two adjacent layers.A parametric study is first presented with the purpose to assess the effect of the major design parameters on the elastic and strength properties of the scaffold;the mechanical properties of the 3d printed scaffolds are eventually estimated by using the\i-CT data with the aim of assessing the effect of defects on the final geometry which are intrinsic in the manufacturing *** macroscopic elastic modulus and strength of the scaffold are determined by simulating a uniaxial compressive test along the direction which is perpendicular to the layers of the printed *** iterative approach has been used in order to determine the scaffold strength.A partial validation of the computational model has been obtained through comparison of the computed results with experimental values presented in[10]on a ceramic scaffold having the same *** the results have been presented as non-dimensional *** finite element analyses have shown which of the selected design parameters have the major effect on the stiffness and strength,being the porosity and fiber shifting between adjacent layers the most important *** analyses carried out on the basis of the/x-C7 data have shown elastic modulus and strength which are consistent with that found on ideal geometry at similar macroscopic porosity.

关键词： Bioactive glass Scaffold,porosity Finite element model μ-CT

The Effect of Familiarization on the Reliability of Isokinetic Assessment in Breast Cancer Survivors

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Journal of Science in Sport and Exercise 2020年第3期2卷 220-225页

作者： Filipe d.de Lima Claudio L.Battaglini Sandro N.Chaves Lucas Ugliara jonathan Sarandy Martim Bottaro College of Health Sciences University of BrasiliaBrasiliaBrazil College of Education and Health Sciences University Center of BrasiliaBrasiliaBrazil department of Exercise and Sport Science and Lineberger Comprehensive Cancer Center University of North Carolina at Chapel HillChapel HillUSA College of Physical Education University of BrasiliaBrasiliaDFBrazil Integrated College IESGO FormosaBrazil

Purpose To determine the amount of familiarization sessions required by breast cancer survivors to achieve a reliable meas-urement of muscle function assessed using isokinetic *** Twenty-six breast cancer survivors performed three isokinetic knee extension tests separated by,at least,48 *** isokinetic testing protocol included one warm-up set of 10 submaximal knee extensions at 120°/s,followed by two sets of four maximal knee extensions at 60°/s,with 2-min rest interval between *** torque(PT),time to peak torque(TPT),angle of peak torque(APT),and average power(AP)of each trial was used for the assessment of testing *** change in the mean,typical error,coefficient of variation and intraclass correlation coefficients(ICC2.1)were calculated to determine test-retest *** For PT,change in mean was lower between trials 2 and 3 than between trials 1 and 2(4.18% and 13.18%,respec-tively),and ICC was greater between trials 2 and 3 than between trials 1 and 2(0.962 and 0.818,respectively).For TPT and APT,ICC was clinically acceptable only between trials 2 and 3(0.757 and 0.803,respectively).For AP,change in mean was clinically acceptable between trials 2 and 3(9.84%),while ICC met acceptable reliability between both,trials 1 and 2 and,trials 2 and 3(0.756 and 0.891,respectively).Conclusion At least one familiarization session is adequate to achieve reliable measurements of muscle function using isokinetic dynamometry,while avoiding the impact of learning effect of the measurements in breast cancer survivors.

关键词： Muscle strength Breast cancer Isokinetic testing Resistance exercise Motor learning effect

Radiofrequency induced heating of biodegradable orthopaedic screw implants during magnetic resonance imaging

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Bioactive Materials 2023年第7期25卷 86-94页

作者： jonathan Espiritu Mostafa Berangi Hanna Cwieka Kamila Iskhakova Andre Kuehne d.C.Florian Wieland Berit Zeller-Plumhoff Thoralf Niendorf Regine Willumeit-Römer Jan-Marten Seitz Syntellix AG HannoverGermany MRI.TOOLS GmbH BerlinGermany Charité-Universitätsmedizin Berlin Corporate Member of Freie Universität Berlin and Humboldt Universität zu BerlinBerlinGermany Berlin Ultrahigh Field Facility(B.U.F.F.) Max-Delbrueck Center for Molecular Medicine in the Helmholtz AssociationBerlinGermany Institute of Metallic Biomaterials Helmholtz Zentrum HereonGeesthachtGermany

Magnesium(Mg)-based implants have re-emerged in orthopaedic surgery as an alternative to permanent *** reveals little information on how the degradation of biodegradable implants may introduce safety implications for patient follow-up using medical *** resonance imaging(MRI)benefits post-surgery monitoring of bone healing and implantation *** studies demonstrated radiofrequency(RF)heating of permanent implants caused by electromagnetic fields used in *** investigation is the first to report the effect of the degradation layer on RF-induced heating of biodegradable orthopaedic ***43 orthopaedic compression screws underwent in vitro *** techniques were applied to assess the corrosion process and the material composition of the degraded *** measurements were performed to quantify implant heating with respect to the degradation *** comparison,a commercial titanium implant screw was *** RF induced heating was observed for non-degraded WE43 screw *** heating had shown to decrease with the formation of the degradation *** statistical differences were observed for heating of the non-degraded WE43 material and the titanium *** highest risk of implant RF heating is most pronounced for Mg-based screws prior to *** to industry standards for MRI safety assessment is warranted to include biodegradable materials.

关键词： Biodegradable implants Magnesium Medical imaging Magnetic resonance imaging Patient safety

Tuning interfacial interactions for bottom-up assembly of surface-anchored metal-organic frameworks to tailor film morphology and pattern surface features

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Aggregate 2022年第4期3卷 131-140页

作者： Christine d.Fasana Fabiola G.Gonzalez jonathan W.Wade Ashley M.Weeks B.dulani dhanapala Mary E.Anderson department of Chemistry Furman UniversityGreenvilleSouth CarolinaUSA

Surface-anchored metal-organic frameworks(surMOFs)integrate nanoporous supramolecular MOF materials directly into architectures for applications such as gas storage,chemical sensing,and energy ***-by-layer solution-phase deposition of the MOF-14 components(1,3,5-tris(4-carboxyphenyl)benzene and copper(II)dimers,respectively)produces a porous and conformal film on carboxylterminated self-assembled monolayers(SAMs).In this research,the formation of ultrathin(less than 25 nm)surMOF films on codeposited bicomponent SAMs and microcontact printed SAMs is investigated by atomic force microscopy,ellipsometry,infrared spectroscopy,and contact angle *** composed of methyl-terminated alkanethiols assembled on gold substrates inhibit surMOF formation,whereas carboxyl-terminated alkanethiols promote MOF-14-based film *** tune the density of carboxyl groups that anchor the film,methyl-and carboxylterminated alkanethiols of varying concentrations are codeposited on *** systematic study demonstrates how surMOF film formation and morphology are impacted by these SAMs with mixed surface *** patterning methods for SAMs,such as microcontact printing(μCP),commonly have mixed chemical functionalities within certain regions of the *** gained regarding how mixed surface functionalities affect surMOF film formation are applied herein to optimize theμCP method to produce chemically patterned SAMs that selectively direct surMOF assembly to produce high-quality surMOF film features.

关键词： atomic force microscopy microcontact printing MOF-14 self-assembled monolayers surface-anchored metal-organic frameworks

Constructed Ponds and Small Stream Habitats: Hypothesized Interactions and Methods to Minimize Impacts

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Journal of Water Resource and Protection 2013年第7期5卷 723-731页

作者： jonathan d. Ebel Winsor H. Lowe division of Biological Sciences University of Montana Missoula USA

Extensive research has been conducted on how large impoundments and reservoirs affect hydrologic, geomorphologic and ecological processes in downstream ecosystems. Surprisingly, few studies have addressed the effects of smaller impoundments and constructed ponds. Pond construction has been considered an important tool for managers seeking to reduce sediment, nutrient and pollutant loads, and increase habitat heterogeneity in streams in an effort to conserve or enhance aquatic species diversity. However, we lack information on the interaction between ponds and stream habitats, which may compromise the efficacy of conservation efforts. The objective of this review is to outline possible physical and biological changes to stream ecosystems resulting from pond construction. Greater understanding of how ponds influence watershed processes at various spatial scales is crucial to evaluating the effects of constructed ponds on stream ecosystems.

关键词： Headwater Streams discharge Nutrient Retention Spatial Scale Lotic Lentic

Activation of the pattern recognition receptor NOd1 augments colon cancer metastasis

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Protein & Cell 2020年第3期11卷 187-201页

作者： Henry Y.Jiang Sara Najmeh Guy Martel Elyse MacFadden-Murphy Raquel Farias Paul Savage Arielle Leone Lucie Roussel jonathan Cools-Lartigue Stephen Gowing Julie Berube Betty Giannias France Bourdeau Carlos HFChan jonathan d.Spicer Rebecca McClure Morag Park Simon Rousseau Lorenzo E.Ferri Thoracic and Upper GI Cancer Research Laboratories Research Institute of McGill University Health Centre1001 Decarie BoulevardBlock ELab#E02-4134MontrealQC H4A 3J1Canada department of Experimental Surgery and department of Surgery McGill University1650 Cedar AvenueMontrealQC H3G 1A4Canada Meakins-Christie Laboratories Research Institute of McGill University Health Centre1001 Decarie BoulevardMontrealQC H4A 3J1Canada The Rosalind and Morris Goodman Cancer Research Centre McGill University1160 Pine AvenueMontrealQC H3A 1A3Canada department of Surgery Roy J.and Lucille A.Carver College of MedicineUniversity of IowaUniversity of Iowa Hospitals and Clinics200 Hawkins DriveIowa CityIA 52242USA department of Pathology Health Sciences North41 Ramsey Lake RoadSudburyONCanada

While emerging data suggest nucleotide oligomerization domain receptor 1(NOd1),a cytoplasmic pattern recognition receptor,may play an important and complementary role in the immune response to bacterial infection,its role in cancer metastasis is entirely ***,we sought to determine the effects of NOd1 on ***1 expression in paired human primary colon cancer,human and murine colon cancer cells were determined using immunohistochemistry and immunoblotting(WB).Clinical significance of NOd1 was assessed using TCGA survival data.A series of in vitro and in vivo functional assays,including adhesion,migration,and metastasis,was conducted to assess the effect of NOd1.C12-iE-dAP,a highly selective NOd1 ligand derived from gram-negative bacteria,was used to activate ***130,a specific NOd1 inhibitor,was used to block C12-iE-dAP *** knockdown(Kd)of NOd1 in human colon cancer cells(HT29)was constructed with shRNA lentiviral transduction and the functional assays were thus ***,the predominant signaling pathway of NOd1-activation was identified using WB and functional assays in the presence of specific kinase *** data demonstrate that NOd1 is highly expressed in human colorectal cancer(CRC)and human and murine CRC cell ***,we demonstrate that this increased NOd1 expression negatively impacts survival in patients with ***,we identify NOd1 activation by C12-iE-dAP augments CRC cell adhesion,migration and *** effects are predominantly mediated via the p38 mitogen activated protein kinase(MAPK)*** is the first study implicating NOd1 in cancer metastasis,and thus identifying this receptor as a putative therapeutic target.

关键词： NOd1 iE-dAP ML130 colon cancer metastasis cancer-extracellular matrix adhesion cancer migration p38 MAPK activation intravital microscopy survival analysis