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151.
Dr. Tatsuya Takimoto Prof. Hideaki Sasaki Prof. Hirohito Tsue Dr. Hiroki Takahashi Prof. Alexander D. MacKerell Jr. Ayumi Nakamura Katsuya Nakano Eori Okazaki Tatsuki Betsuyaku Ryosuke Tachibana Dr. Kazuhito Hioki Dr. Ozge Yoluk Dr. Sunhwan Jo 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(5):1648-1654
A simple approach to the synthesis of heterocyclophane consisting of two 4,4’-bithiazoles has been developed in mild conditions. The heterocyclophane with two short chains was conveniently prepared by Hantzsch thiazoles synthesis using the reaction of 3-tert-butoxycarbonyl-3-azapentanethiocarboxamide with 1,4-dibromobutane-2,3-dione in methanol under reflux for only 15 min. Amino groups at the linkers of this heterocyclophane can be functionalized to give acylated and carbamate derivatives. Their properties as protein kinase inhibitors were investigated, and one of the heterocyclophanes exhibited specific anti-activity for c-mesenchymal epithelial transition factor (IC50=603 nm ), among seven types of protein kinases investigated. The computational site identification by ligand competitive saturation method was used to determine why the one heterocyclophane exhibited strong anti-activity for c-mesenchymal epithelial transition factor. 相似文献
152.
Sanghera N Correia BE Correia JR Ludwig C Agarwal S Nakamura HK Kuwata K Samain E Gill AC Bonev BB Pinheiro TJ 《Chemistry & biology》2011,18(11):1422-1431
The prion protein (PrP) resides in lipid rafts in?vivo, and lipids modulate misfolding of the protein to infectious isoforms. Here we demonstrate that binding of recombinant PrP to model raft membranes requires the presence of ganglioside GM1. A combination of liquid- and solid-state NMR revealed the binding sites of PrP to the saccharide head group of GM1. The binding epitope for GM1 was mapped to the folded C-terminal domain of PrP, and docking simulations identified key residues in the C-terminal region of helix C and the loop between strand S2 and helix B. Crucially, this region of PrP is linked to prion resistance in?vivo, and structural changes caused by lipid binding in this region may explain the requirement for lipids in the generation of infectious prions in?vitro. 相似文献
153.
Yoshiharu Yamane Yozo Nakamura Hiroyuki Okamoto Hiroshi Ooshima Jyoji Kato 《Applied biochemistry and biotechnology》1995,50(3):317-322
Effects of pH and dissolved oxygen concentration on batchwise riboflavin production by a 5-fluorouracil (5-FU)-resistant mutant
ofArthrobacter sp. were investigated. The reaction was carried out in a jar fermentor. The optimal pH of culture medium was around 7.3.
Dissolved oxygen concentration was almost constant during fermentation at 600 rpm of agitation rate. Production of riboflavin
reached a maximum of 160 mg/L after 70 h fermentation under the agitation rate of 600 rpm, aeration rate of 1.0 L/min, and
pH 7.0. 相似文献
154.
Summary β-Cyclodextrin sulfate having heparin-mimicking activity was immobilized on a hydrophilic vinyl-polymer gel, TSKgel AF-Epoxy,
TOYOPEARL 650M. A column packed with this material could be used for high-performance affinity chromatographic separation
of heparin-binding substances such as growth factors, enzymes, coagulation factors and lipoproteins. The substances retained
on the column were recovered more easily than those on a heparin-immobilized column. Furthermore, the β-Cyclodextin sulfate-immobilized
gel was superior in stability to the heparin-immobilized gel when exposed to acidic and basic solutions. 相似文献
155.
We developed a method, called RNA Assembler using Secondary Structure Information Effectively (RASSIE), for predicting RNA tertiary structures using known secondary structure information. We attempted a fragment assembly-based method that uses a secondary structure-based fragment library. For several typical target structures such as stem-loops, bulge-loops, and 2-way junctions, our method provided numerous good quality candidate structures in less computational time than previously proposed methods. By using a high-resolution potential energy function, we were able to select good predicted structures from candidate structures. This method of efficient conformational search and detailed structure evaluation using high-resolution potential is potentially useful for the tertiary structure prediction of RNA. 相似文献
156.
157.
Hiroko X. Kondo Ayumi Kusaka Colin K. Kitakawa Jinta Onari Shusuke Yamanaka Haruki Nakamura Yu Takano 《Journal of computational chemistry》2019,40(23):2043-2052
Hydrogen-bond (H-bond) interaction energies in α-helices of short alanine peptides were systematically examined by precise density functional theory calculations, followed by a molecular tailoring approach. The contribution of each H-bond interaction in α-helices was estimated in detail from the entire conformation energies, and the results were compared with those in the minimal H-bond models, in which only H-bond donors and acceptors exist with the capping methyl groups. The former interaction energies were always significantly weaker than the latter energies, when the same geometries of the H-bond donors and acceptors were applied. The chemical origin of this phenomenon was investigated by analyzing the differences among the electronic structures of the local peptide backbones of the α-helices and those of the minimal H-bond models. Consequently, we found that the reduced H-bond energy originated from the depolarizations of both the H-bond donor and acceptor groups, due to the repulsive interactions with the neighboring polar peptide groups in the α-helix backbone. The classical force fields provide similar H-bond energies to those in the minimal H-bond models, which ignore the current depolarization effect, and thus they overestimate the actual H-bond energies in α-helices. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc. 相似文献
158.
159.
160.
Kanno M Nakamura K Kanai E Hoki K Kono H Tanaka M 《The journal of physical chemistry. A》2012,116(9):2177-2183
There have been a growing number of articles that report dramatic improvements in the experimental performance of chemical reactions by microwave irradiation compared to that under conventional heating conditions. We theoretically examined whether nonthermal microwave effects on intramolecular reactions exist or not, in particular, on Newman-Kwart rearrangements and intramolecular Diels-Alder reactions. The reaction rates of the former calculated by the transition state theory, which consider only the thermal effects of microwaves, agree quantitatively with experimental data, and thus, the increases in reaction rates can be ascribed to dielectric heating of the solvent by microwaves. In contrast, for the latter, the temperature dependence of reaction rates can be explained qualitatively by thermal effects but the possibility of nonthermal effects still remains regardless of whether competitive processes are present or not. The effective intramolecular potential energy surface in the presence of a microwave field suggests that nonthermal effects arising from potential distortion are vanishingly small in intramolecular reactions. It is useful in the elucidation of the reaction mechanisms of microwave synthesis to apply the present theoretical approach with reference to the experiments where thermal and nonthermal effects are separated by screening microwave fields. 相似文献