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Machine-learned interatomic potentials by active learning:amorphous and liquid hafnium dioxide

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npj Computational Materials 2020年第1期6卷 803-810页

作者： Ganesh Sivaraman Anand Narayanan Krishnamoorthy Matthias Baur christian holm Marius Stan Gábor Csányi Chris Benmore Álvaro Vázquez-Mayagoitia Leadership Computing Facility Argonne National LaboratoryArgonneIL 60439USA Institute for Computational Physics Universität StuttgartAllmandring 3Stuttgart 70569Germany Helmholtz-Institute Münster:Ionics in Energy Storage(IEK-12) Forschungszentrum Jülich GmbHCorrensstrasse 46Münster 48149Germany Applied Materials Division Argonne National LaboratoryArgonneIL 60439USA Department of Engineering University of CambridgeTrumpington StreetCambridge CB21PZUK X-ray Science Division Argonne National LaboratoryArgonneIL 60439USA Computational Science Division Argonne National LaboratoryArgonneIL 60439USA

We propose an active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential(GAP).Our active learning scheme consists of an unsupervised machine learning(ML)scheme coupled with a Bayesian optimization technique that evaluates the GAP *** apply this scheme to a Hafnium dioxide(HfO2)dataset generated from a“melt-quench”ab initio molecular dynamics(AIMD)*** results show that the active learning scheme,with no prior knowledge of the dataset,is able to extract a configuration that reaches the required energy fit ***,molecular dynamics(MD)simulations performed using this active learned GAP model on 6144 atom systems of amorphous and liquid state elucidate the structural properties of HfO2 with near ab initio precision and quench rates(i.e.,1.0 K/ps)not accessible via *** melt and amorphous X-ray structural factors generated from our simulation are in good agreement with *** addition,the calculated diffusion constants are in good agreement with previous ab initio studies.

关键词： amorphous dioxide scheme

Global transcriptional changes in response to cGAMP depend on STING in human THP-1 cells

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Cellular & Molecular Immunology 2018年第11期15卷 983-985页

作者： Anne Louise Hansen Aske M.Brandtoft Mette Nyegaard Anne L.Thielke David Olagnier christian K.holm Department of Biomedicine Aarhus Research Center for Innate ImmunologyAarhus UniversityAarhusDenmark

Cytosolic detection of foreign or misplaced self-DNA through the cGAS-STING pathway leads to cGAS-mediated synthesis of the second messenger molecule *** immune signaling molecule STING binds cGAMP directly,and thus functions as a cGAMP *** of cGAMP induces the activation of STING with the subsequent induction of anti-viral and proinflammatory ***,it is not known whether STING is the only cellular sensor of cGAMP,and it has not been reported whether stimulation with cGAMP can induce gene transcription independently of *** we analyzed the global cGAMP-induced transcriptional gene program in STING-deficient human monocyte-derived THP-1 *** found that the global cGAMP-induced transcriptional response was dependent on STING and failed to identify groups of genes that were affected by cGAMP in the absence of *** data therefore strongly indicate that STING is the sole receptor for cGAMP in human macrophages.

关键词： stimulation STING transcriptional

Cellular models of stress resistance may pave ways to fight neurodegenerative diseases

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Neural Regeneration Research 2025年第9期20卷 2579-2580页

作者： Thu Nguyen Minh Pham christian Behl Institute of Pathobiochemistry University Medical Center of the Johannes Gutenberg UniversityMainzGermany

Alzheimer's disease(AD),the most common form of neurodegeneration,is characterized by selective neuronal vulnerability and brain regionselective neuron *** entorhinal cortex and hippoc,ampal CA1 projection neurons are at greater risk in AD whereas other regions display resistance to ***,the cerebellum,a phylogenetically very old region,is affected only very late in the disease progression.

关键词： cortex resistance Alzheimer

Many faces of neuronal activity manipulation in Drosophila

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Neural Regeneration Research 2025年第9期20卷 2574-2576页

作者： Amber Krebs Steffen Kautzmann christian Klämbt Institut für Neuro-und Verhaltensbiologie MünsterGermany

Animals exhibit complex responses to external and internal *** information is computed by interconnected neurons that express numerous ion channels,which modulate the neuronal membrane *** can neuronal activity orchestrate complex motor patterns or allow learning from previous experience?To answer such questions,we need the ability not only to record,but also to modulate neuronal activity in both space(e.g.,neuronal subsets)and time.

关键词： manipulation potential. neuronal

Surgical apgar score predicts early complication in transfemoral amputees:Retrospective study of 170 major amputations

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World Journal of Orthopedics 2016年第12期7卷 832-838页

作者： christian Wied Nicolai B Foss Morten T Kristensen Gitte holm Thomas Kallemose Anders Troelsen Department of Orthopedic Surgery Copenhagen University Hospital Hvidovre Department of Anesthesiology and Intensive Care Copenhagen University Hospital Hvidovre Physical Medicine and Rehabilitation Research-Copenhagen Department of Physical TherapyCopenhagen University Hospital Hvidovre Clinical Research Centre Copenhagen University Hospital Hvidovre

AIM To assess whether the surgical apgar score(SAS) is a prognostic tool capable of identifying patients at risk of major complications following lower extremity amputations *** This was a single-center,retrospective observational cohort study conducted between January 2013 and April 2015. All patients who had either a primary transtibial amputation(TTA) or transfemoral amputation(TFA) conducted at our institution during the study period were assessed for inclusion. All TTA patients underwent a standardized one-stage operative procedure(ad modum Persson amputation) performed approximately 10 cm below the knee joint. All TTA procedures were performedwith sagittal flaps. TFA procedures were performed in one stage with amputation approximately 10 cm above the knee joint,performed with anterior/posterior flaps. Trained residents or senior consultants performed the surgical procedures. The SAS is based on intraoperative heart rate,blood pressure and blood loss. Intraoperative parameters of interest were collected by revising electronic health records. The first author of this study calculated the SAS. Data regarding major complications were not revealed to the author until after the calculation of SAS. The SAS results were arranged into four groups(SAS 0-4,SAS 5-6,SAS 7-8 and SAS 9-10). The cohort was then divided into two groups representing low-risk(SAS ≥ 7) and highrisk patients(SAS < 7) using a previously established threshold. The outcome of interest was the occurrence of major complications and death within 30-d of *** A logistic regression model with SAS 9-10 as a reference showed a significant linear association between lower SAS and more postoperative complications [all patients: OR = 2.00(1.33-3.03),P = 0.001]. This effect was pronounced for TFA [OR = 2.61(1.52-4.47),P < 0.001]. A significant increase was observed for the high-risk group compared to the low-risk group for all patients [OR = 2.80(1.40-5.61),P = 0.004] and for the TFA sub-

关键词： Surgical apgar score Mortality Transfemoral amputation Post-operative complication Lower extremity amputation

Phosphorus accumulation and leaching risk of greenhouse vegetable soils in Southeast China

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Pedosphere 2021年第5期31卷 683-693页

作者： Yusef KIANPOOR KALKHAJEH Biao HUANG Helle SORENSEN Peter Eholm Hans christian BHANSEN Anhui Province Key Laboratory of Farmland Ecological Conservation and Pollution Prevention School of Resources and EnvironmentAnhui Agricultural UniversityHefei 230036(China) Department of Plant and Environmental Sciences University of CopenhagenThorvaldsensvej 40Frederiksberg DK-1871 C(Denmark) Key Laboratory of Soil Environment and Pollution Remediation Institute of Soil ScienceChinese Academy of SciencesNanjing 210008(China) Sino-Danish Center for Education and Research(SDC) Beijing 101408(China) Data Science Lab Department of Mathematical SciencesUniversity of CopenhagenUniversitetsparken 5DK-2100 Copenhagen East(Denmark)

Over-fertilization has caused significant phosphorus(P)accumulation in Chinese greenhouse vegetable production(GVP)*** study,for the first time,quantified profile P accumulation directly from soil P measurements,as well as subsoil P immobilization,in three alkaline coarse-textured GVP soil profiles with 5(S5),15(S15),and 30(S30)years of cultivation in Tongshan,Southeast *** each profile,soil samples were collected at depths of 0-10(topsoil),10-20,20-40,40-60,60-80,and 80-100 *** accumulation was estimated from the difference in P contents between topsoil and parent material(60-100 cm subsoil).Phosphorus mobility was assessed from measurements of water-soluble P concentration(P_(Sol)).Finally,P sorption isotherms were produced using a batch sorption experiment and fitted using a modified Langmuir *** total P contents of 1980(S5),3190(S15),and 2330(S30)mg kg^(-1) were measured in the topsoils versus lower total P content of approximately 600 mg kg^(-1) in the 80-100 cm ***,topsoil PSol values were very high,varying from 6.4 to 17.0 mg L^(-1).The estimated annual P accumulations in the topsoils were 397(S5),212(S15),and 78(S30)kg ha^(-1) year^(-1).Sorption isotherms demonstrated the dominance of P desorption in highly P-saturated topsoils,whereas the amount of adsorbed P increased in the 80-100 cm subsoils with slightly larger P adsorption *** total P adsorption capacity of the 80-100 cm subsoils at a solution P concentration of0.5 mg L^(-1) was 15.7(S5),8.7(S15),and 6.5(S30)kg ha^(-1),demonstrating that subsoils were unable to secure P concentrations in leaching water below 0.5 mg L^(-1) because of their insufficient P-binding capacity.

关键词： greenhouse vegetable production Langmuir model P adsorption capacity P desorption P immobilization P mobility subsoil topsoil

Tourniquets do not increase the total blood loss or reamputation risk in transtibial amputations

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World Journal of Orthopedics 2017年第1期8卷 62-67页

作者： christian Wied Peter T Tengberg Gitte holm Thomas Kallemose Nicolai B Foss Anders Troelsen Morten T Kristensen Depart-ment of Orthopedic Surgery Copenhagen University Hospital Hvidovre Clinical Research Centre Copenhagen University Hospital Hvidovre Department of Anesthesiology and Intensive Care Copenhagen University Hospital Hvidovre Physical Medicine and Rehabilita-tion Research--Copenhagen Department of Physical TherapyCopenhagen University Hospital Hvidovre

AIM To investigate the total blood loss(TBL) and the safety with respect to the re-amputation rate after transtibial amputation(TTA) conducted with and without a tourniquet. METHODS The study was a single-centre retrospective cohort study of patients with a primary TTA admitted between January 2013 and April 2015. All patients with a primary TTA were assessed for inclusion if the amputation was performed because of arteriosclerosis or diabetic complications. All patients underwent a standardized TTA procedure that was performed approximately 10 cm below the knee joint and performed with sagittalflaps. The pneumatic tourniquet, when used, was inflated around the femur to a pressure of 100 mmH g above the systolic blood pressure. The number of blood transfusions within the first four postoperative days was recorded. The intraoperative blood loss(OBL), which is defined as the volume of blood lost during surgery, was determined from the suction volume and by the weight difference of the surgical dressings. The trigger for a blood transfusion was set at a decrease in the Hgb level < 9.67 g/dL(6 mmol/L). Transfusions were performed with pooled red blood cells containing 245 m L per portion, which equals 55 g/L of haemoglobin. The TBL during the first four postoperative days was calculated based on the haemoglobin level and the estimated blood volume. The re-amputation rate was evaluated within 30 d. RESULTS Seventy-four out of 86 consecutive patients who underwent TTA within the two-year study period were included in the analysis. Of these, 38 were operated on using a tourniquet and 36 were operated on without using a tourniquet. There were no significant preoperative differences between the groups. The patients in both groups had a postoperative decrease in their Hgb level compared with preoperative baseline values. The patients operated on using a tourniquet received approximately three millilitres less blood transfusion per kilogram body weight compared with patients o

关键词： Total blood loss Intraoperative blood loss Transtibial amputation Lower extremity amputation Pneumatic tourniquet Re-amputation

Schrodinger and Klein-Gordon theories of black holes from the quantization of the Oppenheimer and Snyder gravitational collapse

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Communications in Theoretical Physics 2023年第9期75卷 122-135页

作者： christian Corda SUNY Polytechnic Institute 13502 UticaNew YorkUSAIstituto Livi59100 PratoTuscanyItaly and International Institute for Applicable Mathematics and Information SciencesB M Birla Science CentreAdarshnagarHyderabad 500063India

The Schrodinger equation of the Schwarzschild black hole(BH) has been recently derived by the author and collaborators. The BH is composed of a particle, the 'electron', interacting with a central field, the 'nucleus'. Via de Broglie's hypothesis, one interprets the 'electron' in terms of BH horizon's modes. Quantum gravity effects modify the BH semi-classical structure at the Schwarzschild scale rather than at the Planck scale. The analogy between this BH Schrodinger equation and the Schrodinger equation of the s states of the hydrogen atom permits us to solve the same equation. The quantum gravitational quantities analogous of the fine structure constant and of the Rydberg constant are not constants, but the dynamical quantities have well-defined discrete spectra. The spectrum of the 'gravitational fine structure constant' is the set of non-zero natural numbers. Therefore, BHs are well-defined quantum gravitational systems obeying Schrodinger's theory: the 'gravitational hydrogen atoms'. By identifying the potential energy in the BH Schrodinger equation as being the gravitational energy of a spherically symmetric shell, a different nature of the quantum BH seems to surface. BHs are self-interacting, highly excited,spherically symmetric, massive quantum shells generated by matter condensing on the apparent horizon, concretely realizing the membrane paradigm. The quantum BH described as a'gravitational hydrogen atom' is a fictitious mathematical representation of the real, quantum BH, a quantum massive shell having a radius equal to the oscillating gravitational *** consequences emerge from this result:(i) BHs have neither horizons nor singularities;(ii) there is neither information loss in BH evaporation, nor BH complementarity, nor firewall paradox. These results are consistent with previous ones by Hawking, Vaz, Mitra and ***, the special relativistic corrections to the BH Schrodinger equation give the BH Klein–Gordon equation and the cor

关键词： quantum black holes information paradox quantum shells quantum levels Schrodinger and Klein-Gordon theories

Complement-dependent neuroinflammation in spinal cord injury:from pathology to therapeutic implications

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Neural Regeneration Research 2025年第5期20卷 1324-1335页

作者： Hassan Saad Bachar El Baba Ali Tfaily Firas Kobeissy Juanmarco Gutierrez Gonzalez Daniel Refai Gerald R.Rodts christian Mustroph David Gimbel Jonathan Grossberg Daniel L.Barrow Matthew F.Gary Ali M.Alawieh Department of Neurosurgery Emory University School of MedicineAtlantaGAUSA Department of Neurology Yale UniversityNew HavenCTUSA Center for Neurotrauma Multiomics&Biomarkers(CNMB)Morehouse School of MedicineAtlantaGAUSA

Spinal cord injury remains a major cause of disability in young adults,and beyond acute decompression and rehabilitation,there are no pharmacological treatments to limit the progression of injury and optimize recovery in this *** the thorough investigation of the complement system in triggering and propagating cerebral neuroinflammation,a similar role for complement in spinal neuroinflammation is a focus of ongoing *** this work,we survey the current literature investigating the role of complement in spinal cord injury including the sources of complement proteins,triggers of complement activation,and role of effector functions in the *** study relevant data demonstrating the different triggers of complement activation after spinal cord injury including direct binding to cellular debris,and or activation via antibody binding to damage-associated molecular *** effector functions of complement have been implicated in spinal cord injury,and we critically evaluate recent studies on the dual role of complement anaphylatoxins in spinal cord injury while emphasizing the lack of pathophysiological understanding of the role of opsonins in spinal cord *** this pathophysiological review,we systematically review the different translational approaches used in preclinical models of spinal cord injury and discuss the challenges for future translation into human *** review emphasizes the need for future studies to dissect the roles of different complement pathways in the pathology of spinal cord injury,to evaluate the phases of involvement of opsonins and anaphylatoxins,and to study the role of complement in white matter degeneration and regeneration using translational strategies to supplement genetic models.

关键词： complement neuroinflammation neuroplasticity regeneration spinal cord injury targeted therapy