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Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies

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npj Computational Materials 2021年第1期7卷 1552-1561页

作者： Marcin Krynski Mariana rossi Fritz Haber Institute of the Max Planck Society Faradayweg 4-614195 BerlinGermany Faculty of Physics Warsaw University of TechnologyKoszykowa 7500-662 WarsawPoland MPI for the Structure and Dynamics of Matter Luruper Chaussee 14922765 HamburgGermany

We present a method to accurately predict the Helmholtz harmonic free energies of molecular crystals in high-throughput *** is achieved by devising a computationally efficient framework that employs a Gaussian Process Regression model based on local atomic *** cost to train the model with ab initio potentials is reduced by starting the optimization of the framework parameters,as well as the training and validation sets,with an empirical *** is then transferred to train the model based on density-functional theory potentials,including *** benchmarked our framework on a set of 444 hydrocarbon crystal structures,comprising 38 polymorphs and 406 crystal structures either measured in different conditions or derived from these *** performance and high prediction accuracy,with mean absolute deviation below 0.04 kJ mol^(−1) per atom at 300 K is achieved by training on as little as 60 crystal ***,we demonstrate the predictive efficiency and accuracy of the developed framework by successfully calculating the thermal lattice expansion of aromatic hydrocarbon crystals within the quasi-harmonic approximation,and predict how lattice expansion affects the polymorph stability ranking.

关键词： harmonic crystal Gaussian

Desferrioxamine in warm reperfusion media decreases liver injury aggravated by cold storage

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World Journal of Gastroenterology 2013年第5期19卷 673-681页

作者： Peter G Arthur Xian-wa Niu Wen-Hua Huang Bastiaan DeBoer Ching Tat Lai Enrico rossi John Joseph Gary P Jeffrey School of Biomedical Biomolecular and Chemical Sciencesthe University of Western AustraliaCrawleyWA 6009Australia School of Medicine and Pharmacology the University of Western AustraliaCrawleyWA 6009Australia Gastroenterology/Hepatology Sir Charles Gairdner HospitalNedlandsWA 6009Australia wa Liver and Kidney Transplantation Services QEII Medical CentreHospital AvenueNedlandsWA 6009Australia Division of Anatomical Pathology PathWestQEII Medical CentreHospital AvenueNedlandsWA 6009Australia Department of Biochemistry Path-WestQEII Medical CentreHospital AvenueNedlandsWA6009Australia

AIM:To evaluate whether desferrioxamine decreases ischemia and perfusion injury aggravated by cold storage(CS)in a rat liver perfusion model. METHODS:Isolated rat livers were kept in CS in University of Wisconsin Solution for 20 h at 4℃,then exposed to 25 min of warm ischemia(WI)at 37℃ followed by 2 h of warm perfusion(WP)at 37℃with oxygenated(95%oxygen and 5%carbon dioxide) Krebs-Henseleit ***(DFO),an iron chelator,was added at different stages of storage,ischemia and perfusion:in CS only,in WI only,in WP only, in WI and perfusion,or in all *** samples were collected after CS and after *** samples and bile were collected every 30 min(0,0.5,1,1.5 and 2 h)during liver *** injury was assessed by the determination of lactate dehydrogenase(LDH) and aspartate aminotransferase(AST)in the effluent and perfusate *** iron was analysed in the perfusate *** WP,the liver was collected for the determination of liver swelling(wet to dry ratio) and liver morphological examination(hematoxylin and eosin staining). RESULTS:Increased CS time caused increased liver dysfunction during *** 2 h of WP,liver injury was indicated by increased release of AST(0.5 h CS:9.4± 2.2 U/g liver vs 20 h CS:45.9±10.8 U/g liver,Pwas an associated increase in iron release into the perfusate(0.5 h CS:0.11 ±0.03μmoL/g liver vs 20 h CS:0.58±0.10μmoL/g liver,Pwas added during WI and WP following 20 h of CS,release of iron into the perfusate was de- creased(DFO absent 0.58±0.10μmoL/g liver vs DFO present 0.31±0.06μmoL/g liver,P<0.05),and liver function substantially improved with decreased release of AST(DFO absent 45.9±10.8 U/g liver vs DFO present 8.1±0.9 U/g liver,P<0.05)and LDH(DFO absent 297±71 U/g liver vs DFO present 56±7 U/g liver,P<0.05),and inc

关键词： Iron chelation Ischemia and perfusion injury Liver Organ preservation Rat

A natural neighbour method based on Fraeijs de Veubeke variational principle for materially non-linear problems

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Acta Mechanica Sinica 2009年第1期25卷 83-93页

作者： Xiang Li Serge Cescotto Barbara rossi Dalian University of Technology 116023 Dalian China ArGEnCo Department University of Liege Liege Belgium

The natural neighbour method can be considered as one of many variants of the meshless methods. In the present paper, a new approach based on the Fraeijs de Veubeke （FdV） functional, which is initially developed for linear elasticity, is extended to the case of geometrically linear but materially non-linear solids. The new approach provides an original treatment to two classical problems： the numerical evaluation of the integrals over the domain A and the enforcement of boundary conditions of the type ui = hi on Su. In the absence of body forces （Fi = 0）, it will be shown that the calculation of integrals of the type fA .dA can be avoided and that boundary conditions of the type ui = hi on Su can be imposed in the average sense in general and exactly if hi is linear between two contour nodes, which is obviously the case for tTi = O.

关键词： Natural neighbour method Meshless methodFraeijs de Veubeke variational principle Discretization Voronoi cell

Analysis of fluoxetine-induced plasticity mechanisms as a strategy for understanding plasticity related neural disorders

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Neural Regeneration Research 2016年第4期11卷 547-548页

作者： Francesco Mattia rossi Laboratorio de Neurociencias "Neuroplasticity Unit" Facultad de CienciasUdelaR

Fluoxetine hydrochloride,better known for its commercial name Prozac,is one of the most widely prescribed antidepressant drugs all over the *** drug was considered a＂breakthrough drug＂for the treatment of depression because of its very high selectivity as a serotonin reuptake inhibitor and because it presented a lower side-effectprofile than previous drugs （Wong et al., 2005）.

关键词： Analysis of fluoxetine-induced plasticity mechanisms as a strategy for understanding plasticity related neural disorders

Mitochondrial bioenergetics and neurodegeneration:a paso doble

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Neural Regeneration Research 2021年第4期16卷 686-687页

作者： Alice rossi Paola Pizzo Department of Biomedical Sciences University of PaduaPaduaItaly Department of Neuroscience Max-Delbruck Centrum fur Molekulare MedizinBerlinGermany

Mitochondria and neuronal activity:The brain is one of the highest energy demanding organs,consuming~20%of the total ATP produced by the whole ***,neurons mainly rely on ATP synthesized by mitochondrial bioenergetics and neuronal activity is strictly dependent on specific mitochondrial localization at synapses,sites consuming a high amount of energy requested for both pre-and post-synaptic ***,mitochondria produce ATP and buffer Ca^2+rises,two essential processes for neurotransmission and generation of membrane potential along the axon(Magistretti and Allaman,2015).

关键词： organs consuming energetics

Geology of Mars after the first 40 years of exploration

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Research in Astronomy and Astrophysics 2010年第7期10卷 621-652页

作者： Angelo Pio rossi Stephan van Gasselt International Space Science Institute CH-3012 Hallerstrasse 6 Bern Switzerland Jacobs University Bremen Department of Earth and Space Sciences Campus Ring 1 28759 Bremen Germany Planetary Sciences and Remote Sensing Institute of Geological Sciences Free University of Berlin Malteserstr. 74-100 12249 Berlin Germany

The knowledge of Martian geology has increased enormously in the last 40 yr. Several missions orbiting or roving Mars have revolutionized our understanding of its evolution and geological features, which in several ways are similar to Earth, but are extremely different in many respects. The impressive dichotomy between the two Martian hemispheres is most likely linked to its impact cratering history, rather than internal dynamics such as on Earth. Mars＇ volcanism has been extensive, very longlived and rather constant in its setting. water was available in large quantities in the distant past of Mars, when a magnetic field and more vigorous tectonics were active. Exogenic forces have been shaping Martian landscapes and have led to a plethora of landscapes shaped by wind, water and ice. Mars＇ dynamical behavior continues, with its climatic variation affecting climate and geology until very recent times. This paper tries to summarize major highlights in Mars＇ Geology, and points to deeper and more extensive sources of important scientific contributions and future exploration.

关键词： planets and satellites Mars -- Geology -- surface processes -- interior processes

Mapping and ultrastructure of antennal chemosensilla of the wheat bug Eurygaster maura

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Insect Science 2009年第2期16卷 193-203页

作者： Roberto Romani Marco Valerio rossi Stacconi Dipartimento di Scienze Agrarie e Ambientali Facolt& di Agraria Universit& degli Studi di Perugia Perugia Italy

Antennae of the wheat stink bug Eurygaster maura L. （Hemiptera： Scutelleridae） were investigated to elucidate structure and distribution of antennal chemosensilla in females. Five type of sensilla were identified and characterized using a scanning electron microscope （SEM） and a transmission electron microscope （TEM）. Type 1 sensilla are mechanical and contact chemoreceptors with a single apical pore. Types 2 and 3 sensilla are multiporous chemoreceptors both with typical features of olfactory sensilla. Type 4 are multiporous peg-like sensilla, short and with a grooved surface. Type 5 are sensilla coeloconica with a smooth and aporous peg completely inserted in a sub-cuticular chamber. All types are distributed on the two flagellar segments, but we considered only the apical flagellomere in which the largest number of sensilla are located. The most abundant sensilla are type 3, while the less numerous are type 5. All types, except type 2, decreased in number from the tip to the base of the segment. The lower density of sensilla was recorded on the dorsal-internal part of the apical antennomere, while the higher density was recorded on the opposite side （external-ventral）.

关键词： functional anatomy gustatory sensilla Hemiptera olfactory sensilla thermo-hygro receptors

Analysis of suitable geometrical parameters for designing a tendon-driven under-actuated mechanical finger

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Frontiers of Mechanical Engineering 2016年第2期11卷 184-194页

作者： Francesco PENTA Cesare rossi Sergio SAVINO Department of Industrial Engineering University of Naples 'FedericoII' Naples 80125 Italy

This study aims to optimize the geometrical parameters of an under-actuated mechanical finger by conducting a theoretical analysis of these parameters. The finger is actuated by a flexion tendon and an extension tendon. The considered parameters are the tendon guide positions with respect to the hinges. By applying such an optimization, the correct kinematical and dynamical behavior of the closing cycle of the finger can be obtained. The results of this study are useful for avoiding the snap- through and the single joint hyperflexion, which are the two breakdowns most frequently observed during experi- mentation on prototypes. Diagrams are established to identify the optimum values for the tendon guides position of a finger with specified dimensions. The findings of this study can serve as guide for future finger design.

关键词： tendon-driven fingers mechanical fingerdesign under-actuated mechanical systems

Notes for developing a molecular test for the full characterization of circulating tumor cells

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Chinese Journal of Cancer Research 2015年第5期27卷 471-478页

作者： Elisabetta rossi Antonella Facchinetti Rita Zamarchi Department of Surgery Oncology and GastroenterologyOncology SectionUniversity of Padova IOV-IRCCS

The proved association between the circulating tumor cell （CTC） levels and the patients＇ survival parameters has been growing interest to investigate the molecular profile of these neoplastic cells among which hide out precursors capable of initiating a new distant metastatic lesion. The full characterization of the tumor cells in peripheral blood of cancer patients is expected to be of help for understanding and （prospectively） for counteracting the metastatic process. The major hitch that is hampering the successful gaining of this result is the lack of a consensus onto standard operating procedures （SOPs） for performing what we generally define as the ＂liquid biopsy＂. Here we review the more recent acquisitions in the analysis of CTCs and tumor related nucleic acids, looking to the main open questions that are hampering their definitive employ in the routine clinical practice.

关键词： Circulating tumor cells (CTCs) single-cell analysis liquid biopsy