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排序方式: 共有162条查询结果,搜索用时 31 毫秒
1.
Ivar Ugi Johannes Bauer Klemens Bley Alf Dengler Andreas Dietz Eric Fontain Bernhard Gruber Rainer Herges Michael Knauer Klaus Reitsam Natalie Stein 《Angewandte Chemie (International ed. in English)》1993,32(2):201-227
The topic of this article is the development and the present state of the art of computer chemistry, the computer-assisted solution of chemical problems. Initially the problems in computer chemistry were confined to structure elucidation on the basis of spectroscopic data, then programs for synthesis design based on libraries of reaction data for relatively narrow classes of target compounds were developed, and now computer programs for the solution of a great variety of chemical problems are available or are under development. Previously it was an achievement when any solution of a chemical problem could be generated by computer assistance. Today, the main task is the efficient, transparent, and non-arbitrary selection of meaningful results from the immense set of potential solutions—that also may contain innovative proposals. Chemistry has two aspects, constitutional chemistry and stereochemistry, which are interrelated, but still require different approaches. As a result, about twenty years ago, an algebraic model of the logical structure of chemistry was presented that consisted of two parts: the constitution-oriented algebra of be- and r-matrices, and the theory of the stereochemistry of the chemical identity group. New chemical definitions, concepts, and perspectives are characteristic of this logic-oriented model, as well as the direct mathematical representation of chemical processes. This model enables the implementation of formal reaction generators that can produce conceivable solutions to chemical problems—including unprecedented solutions—without detailed empirical chemical information. New formal selection procedures for computer-generated chemical information are also possible through the above model. It is expedient to combine these with interactive methods of selection. In this review, the Munich project is presented and discussed in detail. It encompasses the further development and implementation of the mathematical model of the logical structure of chemistry as well as the experimental verification of the computer-generated results. The article concludes with a review of new reactions, reagents, and reaction mechanisms that have been found with the PC-programs IGOR and RAIN. 相似文献
2.
3.
Thies Dirksmeyer Paul Stahl Dr. Cecilia Vallet Prof. Dr. Shirley Knauer Prof. Dr. Michael Giese Prof. Dr. Carsten Schmuck Dr. Christoph Hirschhäuser 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(43):e202104618
A transfection vector that can home in on tumors is reported. Whereas previous vectors that allow moderately cell selective gene transfection used larger systems, this small-molecule approach paved the way for precise structure-activity relationship optimization. For this, biotin, which mediates cell selectivity, was combined with the potent DNA-binding motif tetralysine-guanidinocarbonypyrrol via a hydrophilic linker, thus enabling SAR-based optimization. The new vector mediated biotin receptor (BR)-selective transfection of cell lines with different BR expression levels. Computer-based analyses of microscopy images revealed a preference of one order of magnitude for the BR-positive cell lines over the BR-negative controls. 相似文献
4.
5.
Andrea Sowa Alexander Höing Prof. Dr. Ulrich Dobrindt Prof. Dr. Shirley K. Knauer Dr. Anzhela Galstyan Jun.-Prof. Jens Voskuhl 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(59):14672-14680
In this contribution we report on the synthesis, characterization and application of water-soluble zinc(II) phthalocyanines, which are decorated with four or eight umbelliferone moieties for photodynamic therapy (PDT). These compounds are linked peripherally to zinc(II) phthalocyanine by a triethylene glycol linker attached to pyridines, leading to cationic pyridinium units, able to increase the water solubility of the system. Beside their photophysical properties they were analyzed concerning their cellular distribution in human hepatocyte carcinoma (HepG2) cells as well as their phototoxicity towards HepG2 cells, Gram-positive (S. aureus strain 3150/12 and B. subtilis strain DB104) and Gram-negative bacteria (E. coli strain UTI89 and E. coli strain Nissle 1917). At low light doses and concentrations, they exhibit superb antimicrobial activity against Gram-positive bacteria as well as anti-tumor activity against HepG2. They are even capable to inactivate Gram-negative bacteria, whereas the dark toxicity remains low. These unique water-soluble compounds can be regarded as all-in-one type photosensitizers with broad applications ranges in the future. 相似文献
6.
Sascha Knauer Niklas Koch Christina Uth Reinhard Meusinger Olga Avrutina Harald Kolmar 《Angewandte Chemie (International ed. in English)》2020,59(31):12984-12990
The growing interest in synthetic peptides has prompted the development of viable methods for their sustainable production. Currently, large amounts of toxic solvents are required for peptide assembly from protected building blocks, and switching to water as a reaction medium remains a major hurdle in peptide chemistry. We report an aqueous solid‐phase peptide synthesis strategy that is based on a water‐compatible 2,7‐disulfo‐9‐fluorenylmethoxycarbonyl (Smoc) protecting group. This approach enables peptide assembly under aqueous conditions, real‐time monitoring of building block coupling, and efficient postsynthetic purification. The procedure for the synthesis of all natural and several non‐natural Smoc‐protected amino acids is described, as well as the assembly of 22 peptide sequences and the fundamental issues of SPPS, including the protecting group strategy, coupling and cleavage efficiency, stability under aqueous conditions, and crucial side reactions. 相似文献
7.
We report several combinations of chemical preparation procedures for selective cleaning of InP (100) surfaces in connection with storage procedures. A complex of analytical methods was used to get information about the surface state, the morphology, and the perfection of the surface. Using a standard etch procedure developed by KURTH et al. a post-deoxidation by small concentrated HF or HNO3 is sufficient to get oxide-free, clean InP (100) surfaces even after a storage in methanol for some hours. 相似文献
8.
Li CK Séguin FH Frenje JA Petrasso RD Delettrez JA McKenty PW Sangster TC Keck RL Soures JM Marshall FJ Meyerhofer DD Goncharov VN Knauer JP Radha PB Regan SP Seka W 《Physical review letters》2004,92(20):205001
Target areal density (rhoR) asymmetries in OMEGA direct-drive spherical implosions are studied. The rms variation / for low-mode-number structure is approximately proportional to the rms variation of on-target laser intensity / with an amplification factor of approximately 1/2(C(r)-1), where C(r) is the capsule convergence ratio. This result has critical implications for future work on the National Ignition Facility as well as OMEGA. 相似文献
9.
Progress in direct-drive inertial confinement fusion research at the
laboratory for laser energetics
R. L. McCrory D. D. Meyerhofer S. J. Loucks S. Skupsky R. Betti T. R. Boehly T. J.B. Collins R. S. Craxton J. A. Delettrez D. H. Edgell R. Epstein K. A. Fletcher C. Freeman J. A. Frenje V. Yu. Glebov V. N. Goncharov D. R. Harding I. V. Igumenshchev R. L. Keck J. D. Kilkenny J. P. Knauer C. K. Li J. Marciante J. A. Marozas F. J. Marshall A. V. Maximov P. W. McKenty S. F.B. Morse J. Myatt S. Padalino R. D. Petrasso P. B. Radha S. P. Regan T. C. Sangster F. H. Séguin W. Seka V. A. Smalyuk J. M. Soures C. Stoeckl B. Yaakobi J. D. Zuegel 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2007,44(2):233-238
Direct-drive inertial confinement fusion (ICF) is
expected to demonstrate high gain on the National Ignition Facility (NIF) in
the next decade and is a leading candidate for inertial fusion energy
production. The demonstration of high areal densities in hydrodynamically
scaled cryogenic DT or D2 implosions with neutron yields that are a
significant fraction of the “clean” 1-D predictions will validate the
ignition-equivalent direct-drive target performance on the OMEGA laser at
the Laboratory for Laser Energetics (LLE). This paper highlights the
recent experimental and theoretical progress leading toward achieving this
validation in the next few years.
The NIF will initially be configured for X-ray drive and with no beams
placed at the target equator to provide a symmetric irradiation of a
direct-drive capsule. LLE is developing the “polar-direct-drive” (PDD)
approach that repoints beams toward the target equator. Initial 2-D
simulations have shown ignition. A unique “Saturn-like” plastic ring
around the equator refracts the laser light incident near the equator toward
the target, improving the drive uniformity.
LLE is currently constructing the multibeam, 2.6-kJ/beam, petawatt laser
system OMEGA EP. Integrated fast-ignition experiments, combining the OMEGA
EP and OMEGA Laser Systems, will begin in FY08. 相似文献
10.
We characterize monoids over which all S-acts are CC-injective and find conditions under which CC-injectivity of all acts implies that all acts are C-injective.
Research of X. Zhang supported by the China Scholarship Council No. 2006101056.
Research of Y. Chen supported by the NNSF of China (No. 10771077) and the NSF of Guangdong Province (No. 06025062). 相似文献