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111.
Thomas Weymuth Moritz P. Haag Karin Kiewisch Sandra Luber Stephan Schenk Christoph R. Jacob Carmen Herrmann Johannes Neugebauer Markus Reiher 《Journal of computational chemistry》2012,33(27):2186-2198
We present the software package MO VI PAC for calculations of vibrational spectra, namely infrared, Raman, and Raman Optical Activity (ROA) spectra, in a massively parallelized fashion. MO VI PAC unites the latest versions of the programs SNF and AKIRA alongside with a range of helpful add‐ons to analyze and interpret the data obtained in the calculations. With its efficient parallelization and meta‐program design, MO VI PAC focuses in particular on the calculation of vibrational spectra of very large molecules containing on the order of a hundred atoms. For this purpose, it also offers different subsystem approaches such as Mode‐ and Intensity‐Tracking to selectively calculate specific features of the full spectrum. Furthermore, an approximation to the entire spectrum can be obtained using the Cartesian Tensor Transfer Method. We illustrate these capabilities using the example of a large π‐helix consisting of 20 (S)‐alanine residues. In particular, we investigate the ROA spectrum of this structure and compare it to the spectra of α‐ and 310‐helical analogs. © 2012 Wiley Periodicals, Inc. 相似文献
112.
Engyodontochones,Antibiotic Polyketides from the Marine Fungus Engyodontium album Strain LF069 下载免费PDF全文
Prof. Dr. Bin Wu Dr. Jutta Wiese Arlette Wenzel‐Storjohann Susan Malien Dr. Rolf Schmaljohann Prof. Dr. Johannes F. Imhoff 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(22):7452-7462
Six new ( 2 , 4 – 8 ) and two known polyketides with a basic structure of an anthraquinone‐xanthone were isolated from mycelia and culture broth of the fungus Engyodontium album strain LF069. The structures and relative configurations of these compounds were established by spectroscopic means, and their absolute configurations were defined mainly by comparison of quantum chemical TDDFT calculated and experimental ECD spectra. Compounds 2 and 4 – 8 were given the trivial names engyodontochone A ( 2 ) and B–F ( 4 – 8 ). Compounds 5 – 8 represent the first example of a 23,28 seco‐beticolin carbon skeleton. The relative and absolute configurations of two known substances JBIR‐97/98 ( 1 ) and JBIR‐99 ( 3 ) were determined for the first time. All isolated compounds were subjected to bioactivity assays. Compounds 1 – 4 exhibited inhibitory activity against methicillin‐resistant Staphylococcus aureus (MRSA) that was 10‐fold stronger than chloramphenicol. 相似文献
113.
In the original traveling salesman problem, the traveling salesman has the task to find the shortest closed tour through a
proposed set of nodes, touching each node exactly once and returning to the initial node at the end. For the sake of the tour
length to be minimized, nodes close to each other might not be visited one after the other but separated in the tour. However,
for some practical applications, it is useful to group nodes to clusters, such that all nodes of a cluster are visited contiguously.
Here we present an approach which leads to an automatic clustering with a clustering parameter governing the sizes of the
clusters. 相似文献
114.
115.
In comparison to other eukaryotic cells, mammalian oocytes are characterised by a relative high diameter allowing in turn a straightforward micromechanical testing to study their mechanical properties. The structure of mammalian oocytes is characterised by the so-called zona pellucida (ZP), a thick glycoprotein layer, surrounding the cells interior, the ooplasm. In contrast to other cells, where the load is mainly carried by inner cell structures, in case of oocytes a huge amount of external loads is carried by the ZP. Aim of this work is the determination of the mechanical properties of oocytes. Therefore, a micromechanical setup has been developed and installed on a microscope. Beside the determination of the force-strain relation during loading, the deformation of the oocytes has been recorded optically, too. Both, the force-strain curves and the optical recordings build the basis for a proper parameter identification technique based on the inverse finite element method. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
116.
Johannes P. F. G. Helsper Ruud J. B. Peters Lambertus Brouwer Stefan Weigel 《Analytical and bioanalytical chemistry》2013,405(4):1181-1189
This paper describes the characterisation of liposome-type nanoparticles (NPs) dispersed in a beverage matrix. Characterisation is based on a two-step procedure: first, liposomes are separated on the basis of size in the nanometre range by use of hydrodynamic chromatography (HDC); second, chemical characterisation is performed by use of MALDI–TOF mass spectrometry (MS). Characterisation of three types of Coatsome liposome, a commercially available type of empty liposome, was investigated. All three liposome types, Coatsome A?=?anionic, N?=?neutral, and C?=?cationic, gave single peaks in HDC, reflecting diameters of 153, 187, and 205 nm, respectively. Subsequent MALDI–TOF MS in positive mode furnished major signals at m/z?=?734.5 ([M?+?H]+ adduct) and m/z?=?756.6 ([M?+?Na]+ adduct) of l-(α)-dipalmitoylphosphatidylcholine (DPPC) monomer and dimeric adducts at m/z?=?1468.1 and m/z?=?1490.1, respectively. MALDI–TOF MS in negative mode gave a signal at m/z?=?721.3 ([M???H]? adduct) of l-(α)-dipalmitoylphosphatidylglycerol (DPPG), except for Coatsome C which lacks this phospholipid. After HDC separation of Coatsome A NPs the major DPPC and DPPG signals can be detected in the expected fractions by use of MALDI–TOF MS in positive and negative modes, respectively. Validation of the analytical strategy revealed linearity (R 2?>?0.99), repeatability (relative standard deviation <10 %), and reproducibility (relative standard deviation between days <10 %) were good, recovery was 61?±?5 %, and the limit of quantification was 1 mg?mL?1 in this matrix. With 4 mg Coatsome A mL?1 20 out of 20 samples furnished the 734.5 and 756.6 signals typical of DPPC in MALDI–TOF MS characterisation. 相似文献
117.
118.
Elisabeth Siebert Marius Horch Yvonne Rippers Johannes Fritsch Stefan Frielingsdorf Oliver Lenz Francisco VelazquezEscobar Friedrich Siebert Lars Paasche Uwe Kuhlmann Friedhelm Lendzian Maria‐Andrea Mroginski Ingo Zebger Peter Hildebrandt 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2013,125(19):5267-5270
119.
Georg Steinhauser Stefan Merz Johannes H. Sterba 《Journal of Radioanalytical and Nuclear Chemistry》2013,296(1):165-168
We present and discuss a modification of instrumental neutron activation analysis (INAA) that is sensitive for nuclides that do not yield (suitable) activation products but have high cross sections for neutron absorption. Their presence in a sample may thwart INAA by neutron flux suppression inside the sample, but they remain undetected and thus unnoticed by the analyst. In particular, this refers to Li, B, Cd and Gd. The proposed method—instrumental neutron absorption activation analysis (INAAA)—takes advantage of the flux depression inside the sample caused by the neutron absorbers. It is made visible by addition of an activatable nuclide (indicator). The concentration of the neutron absorber (analyte) causes a decrease in activity of the indicator. The activity difference between a mixed sample (sample plus indicator) and the pure indicator carries the analytical information. The calibration curve hence follows a reciprocal exponential function. In a proof-of-principle experiment, the applicability for the quantification of boron was exemplified. In presence of only one neutron absorber (whose nature is known), INAAA can be applied easily for quantification of the analyte in powdered or liquid samples. Although INAAA is no trace sensitive method, it has the potential to increase the reliability of INAA analyses by fast and straightforward quality control (even in presence of two or more neutron absorbing nuclides). It is especially suited for research reactors that do not operate a prompt gamma neutron activation analysis (PGNAA) station. 相似文献
120.
Artem V. Matyskin Danas Ridikas V. S. Skuridin Johannes Sterba Georg Steinhauser 《Journal of Radioanalytical and Nuclear Chemistry》2013,298(1):413-418
The subject of this paper is to explore the possibility to obtain 99mTc from activation of 98Mo, using the TRIGA Mark II low flux research reactor (Vienna, Austria). Irradiation of both natural and enriched in 98Mo molybdenum oxides was compared. Aims of this work included the determination of neutron fluxes and 98Mo(n, γ)99Mo reaction effective cross section in the TRIGA Mark II reactor irradiation channels, calculation of 99Mo specific activities, determination of optimal irradiation conditions for the subsequent 99mTc separation from MoO3 targets using concentrating technologies. 相似文献