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1.
Advances in Computational Mathematics - Persistence diagrams are one of the main tools in the field of Topological Data Analysis (TDA). They contain fruitful information about the shape of data.... 相似文献
2.
Solvent Influence on Cellulose 1,4‐β‐Glycosidic Bond Cleavage: A Molecular Dynamics and Metadynamics Study 下载免费PDF全文
Claudia Loerbroks Eliot Boulanger Prof. Dr. Walter Thiel 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(14):5477-5487
We explore the influence of two solvents, namely water and the ionic liquid 1‐ethyl‐3‐methylimidazolium acetate (EmimAc), on the conformations of two cellulose models (cellobiose and a chain of 40 glucose units) and the solvent impact on glycosidic bond cleavage by acid hydrolysis by using molecular dynamics and metadynamics simulations. We investigate the rotation around the glycosidic bond and ring puckering, as well as the anomeric effect and hydrogen bonds, in order to gauge the effect on the hydrolysis mechanism. We find that EmimAc eases hydrolysis through stronger solvent–cellulose interactions, which break structural and electronic barriers to hydrolysis. Our results indicate that hydrolysis in cellulose chains should start from the ends and not in the centre of the chain, which is less accessible to solvent. 相似文献
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Julien Villard Houman Borouchaki Dominique Chapelle 《Comptes Rendus Mathematique》2002,335(6):561-566
Numerical simulation methods regarding fabric and cloth draping are generally based on mechanical models. These models are usually applied to uniform grids representing the true geometry of the fabric. Fabrics being a very flexible material, wrinkles appear on its surface when submitted to free or constrained motion. The main problem of the simulation is to represent realistically cloth surface motion. This is strongly dependent on the surface discretization. We present a new cloth animation scheme based on adaptive surface discretization. It can be seen as a multi-grid method which allows us to obtain realistic simulations. We propose also a new mechanical model well suited to our adaptive meshing strategy. A numerical example is given to show the efficiency of the method. To cite this article: J. Villard et al., C. R. Acad. Sci. Paris, Ser. I 335 (2002) 561–566. 相似文献
6.
Julien Ferrari Christian Terreaux Tibor Kurtn Attila Szikszai‐Kiss Sndor Antus JeromeD. Msonthi Kurt Hostettmann 《Helvetica chimica acta》2003,86(8):2768-2778
Investigation of the methanol extract of the roots of Gnidia involucrata (Thymelaeaceae) led to the isolation and characterization of two new 3,8″‐biflavonoid diastereoisomers, named GB‐4 ( 6a ) and GB‐4a ( 6b ). Their absolute configurations were determined in mixture by on‐line LC/CD measurements, which also allowed the revision of absolute configurations of the biflavanoids GB‐1 and GB‐2, and the configurational assignment of GB‐3. 相似文献
7.
The dehydration of molybdic acid, MoO3---H2O, was studied by thermal analysis, X-ray diffractometry and FTIR spectroscopy. The results show that an intermediate phase, MoO3-2/3H2O is formed at 216 °C and the monoclinic form of MoO3 is grown above 350 °C. The mechanism of dehydration and structural rearrangement were confirmed by the features of the infrared spectra showing formation of corner-shared MoO6 octahedra. 相似文献
8.
The hyperfine fields for the systems140CeLa and140CeLu have been determined by time differential perturbed angular correlations (TDPAC) in the temperature range 4.2 K≤T≤330 K. Magnitude and temperature dependence of the paramagnetic enhancement factor β indicate that cerium in either system
is of intermediate valence. This behaviour is discussed in terms of a theory proposed by Ramakrishnan et al. [1–3]. 相似文献
9.
Bradley L. Thiel 《Mikrochimica acta》2004,145(1-4):243-247
The role of positive gaseous ions in the formation of secondary electron images in low vacuum scanning electron microscopes is discussed. This paper describes the charging processes and related effects that occur during high vacuum imaging of insulators and then discusses the influence of ions on those processes. The ions are responsible for a number of phenomena, including distortion of the electric field above and below the specimen surface due to space charge, removal of excess negative charge from the specimen, alteration of the specimen surface barrier, and scavenging/filtering of the secondary electron emission. The resulting electron-specimen-ion interactions can give rise to interesting contrast effects that are unique to this class of instruments. 相似文献
10.
P Nürnberg I Barth E Fuhrmann C Lenzner T Losanova C Peters H P?che G Thiel 《Electrophoresis》1991,12(2-3):186-192
Germline and somatic instability of the human genome was studied, using synthetic oligonucleotides specific for simple repeat motifs. The following probes were used: (GTG)5, (GACA)4, (GATA)4, (CT)8, (TTAGGG)3, (GT)8, (GAA)6 and (GGAT)4. Each of them is unique with respect to the target regions recognized in the genome. Thus compilation of the various fingerprint data provides a complex map of the genome (and its deviations). While the fingerprints of differentiated somatic tissues never showed any alterations, in tumor tissues (namely gliomas) many changes could be detected. Most of the latter reflect secondary karyological aberrations. In nearly one third of the gliomas, drastically amplified and apparently monomorphic DNA fragments were identified. This marker should make it possible to deal with causal pathogenetic mechanisms as well as novel diagnostic strategies. 相似文献