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31.
32.
Reliable determination of protein-protein interaction sites is of critical importance for structure-based design of small molecules modulating protein function through macromolecular interfaces. We present an alignment-free computational method for prediction of protein-protein interface residues. The method ("iPred") is based on a knowledge-based scoring function adapted from the field of protein folding and small molecule docking. Based on a training set of 394 hetero-dimeric proteins iPred achieves sustained accuracy on an external unbound test set. Prediction robustness was assessed from more than 1500 diverse complexes containing homo- and hetero-dimers. The technique does not rely on sequence conservation, so that rapid interface identification is possible even for proteins for which homologs are unknown or lack conserved residue patterns in interface region. Functional "hot-spot" residues are enriched among the predicted interface residues, rendering the method predestined for macromolecular binding site identification and drug design studies aiming at modulating protein-protein interaction that might influence protein function. For a comparative structural model of peptidase HtrA from Helicobacter pylori, we performed mutation studies for predicted hot-spot residues, which were confirmed as functionally relevant for HtrA activity or oligomerization. 相似文献
33.
Bieler M Heilker R Köppen H Schneider G 《Journal of chemical information and modeling》2011,51(8):1897-1905
Computer-based chemogenomics approaches compare macromolecular drug targets based on their amino acid sequences or derived properties, by similarity of their ligands, or according to ligand-target interaction models. Here we present ARTS (Assay Related Target Similarity) as a quantitative index that estimates target similarity directly from measured affinities of a set of probe compounds. This approach reduces the risk of deducing artificial target relationships from mutually inactive compounds. ARTS implements a scoring scheme that matches intertarget similarity based on dose-response measurements. While all experimentally derived target similarities have a tendency to be data set-dependent, we demonstrate that ARTS depends less on the used data set than the commonly used Pearson correlation or Tanimoto index. 相似文献
34.
Zbigniew Kisiel Lech Pszczó?kowski Manfred Winnewisser Eric Herbst 《Journal of Molecular Spectroscopy》2005,233(2):231-243
We report the results of a comprehensive reinvestigation of the rotational spectrum of diethyl ether based on broadband millimetre-wave spectra recently recorded at The Ohio State University and in Warsaw, covering the frequency region 108-366 GHz. The data set for the ground vibrational state of trans-trans diethyl ether has been extended to over 2000 lines and improved spectroscopic constants have been determined. Rotational spectra in the first excited vibrational states of the three lowest vibrational modes of trans-trans-diethyl ether, ν20, ν39, and ν12 have been assigned. The v20 = 1 and v39 = 1 states are near 100 cm−1 in vibrational term value and are coupled by a strong c-axis Coriolis interaction, which gives rise to many spectacular manifestations in the rotational spectrum. All of these effects have been successfully fitted for a dataset comprising over 3000 transitions, leading to precise determination of the energy difference between these states, (ΔE/hc)=10.400222(5) cm−1. A newly developed software package for assignment and analysis of broadband spectra is described and made available. 相似文献
35.
Gisbert Wüstholz 《Archiv der Mathematik》1979,32(1):356-367
Ohne Zusammenfassung 相似文献
36.
37.
G. Winnewisser 《Fresenius' Journal of Analytical Chemistry》1996,355(5-6):571-575
The space between the stars is not void, but filled with interstellar matter, mainly composed of dust and gas, which gather in large interstellar clouds. In our Galaxy these interstellar clouds are distributed along a thin, but extended layer which basically traces out the spiral distribution of matter: the stars, the gas, and the dust component. Up to the present time more than 100 different molecules have been identified in interstellar molecular clouds. The majority of the interstellar molecules constitute carbon containing organic substances. During the past years, overwhelming evidence has been gathered, mainly through spectroscopic observations, that interstellar molecular clouds provide the birthplaces for stars. In fact detailed high spectral and spatial resolution spectroscopic measurements reveal physical and chemical processes of the intricate star formation process. 相似文献
38.
Manfred Winnewisser Brenda P. Winnewisser Curt Wentrup 《Journal of Molecular Spectroscopy》1984,105(1):193-205
The rotational spectrum of the short-lived species N-cyanomethanimine, CH2NCN, has been measured in the frequency range 100–250 GHz. The observed transitions allow the determination of the rotational and centrifugal distortion constants and the nitrogen quadrupole coupling constants for both nitrogen nuclei. The N-cyanomethanimine spectrum was measured directly in the products of the pyrolysis of trimethylenetetrazole. The rotational constants obtained are A = 63 372.995(11) MHz, B = 5 449.347 90(28) MHz, and C = 5 009.559 86(29) MHz; the quadrupole coupling constants are χaa = 2.057(39) MHz and χbb ? χcc = ?7.205(21) MHz for the imine nitrogen, and χaa = ?3.264(33) MHz and χbb ? χcc = ?1.630(18) MHz for the cyano-group nitrogen. The accurate constants obtained allow the calculation of the line position and hyperfine structure of any rotational transition appropriate for a radioastronomical search. 相似文献
39.
Potentials of mean forces of ions in infinitely diluted solutions are calculated by means of a general virial expansion for systems with short and long range interactions. The screened potentials are calculated by the MSA-approximation for the chain sum in the mixture model. 相似文献
40.
Jürgen Vogt Manfred Winnewisser Jørn Johs. Christiansen 《Journal of Molecular Spectroscopy》1984,103(1):95-104
The rotational a-type spectra of isotopically enriched diazirine isotopomers, H212C14N15N and H212C15N2, have been recorded in the region between 8 and 300 GHZ; the latter isotopomer has been observed for the first time. Using Watson's A-reduced Hamiltonian, the rotational constants and the quartic and some sextic centrifugal distortion constants have been determined for the ground vibrational states. 相似文献