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101.
Luccas M. Barata Eloísa H. Andrade Alessandra R. Ramos Oriel F. de Lemos William N. Setzer Kendall G. Byler Jos Guilherme S. Maia Joyce Kelly R. da Silva 《International journal of molecular sciences》2021,22(2)
This study evaluated the chemical compositions of the leaves and fruits of eight black pepper cultivars cultivated in Pará State (Amazon, Brazil). Hydrodistillation and gas chromatography–mass spectrometry were employed to extract and analyze the volatile compounds, respectively. Sesquiterpene hydrocarbons were predominant (58.5–90.9%) in the cultivars “Cingapura”, “Equador”, “Guajarina”, “Iaçará”, and “Kottanadan”, and “Bragantina”, “Clonada”, and “Uthirankota” displayed oxygenated sesquiterpenoids (50.6–75.0%). The multivariate statistical analysis applied using volatile composition grouped the samples into four groups: γ-Elemene, curzerene, and δ-elemene (“Equador”/“Guajarina”, I); δ-elemene (“Iaçará”/“Kottanadan”/“Cingapura”, II); elemol (“Clonada”/“Uthirankota”, III) and α-muurolol, bicyclogermacrene, and cubebol (“Bragantina”, IV). The major compounds in all fruit samples were monoterpene hydrocarbons such as α-pinene, β-pinene, and limonene. Among the cultivar leaves, phenolics content (44.75–140.53 mg GAE·g−1 FW), the enzymatic activity of phenylalanine-ammonia lyase (20.19–57.22 µU·mL−1), and carotenoids (0.21–2.31 µg·mL−1) displayed significant variations. Due to black pepper’s susceptibility to Fusarium infection, a molecular docking analysis was carried out on Fusarium protein targets using each cultivar’s volatile components. F. oxysporum endoglucanase was identified as the preferential protein target of the compounds. These results can be used to identify chemical markers related to the susceptibility degree of black pepper cultivars to plant diseases prevalent in Pará State. 相似文献
102.
Eleni Papakonstantinou Dimitrios Vlachakis Trias Thireou Panayiotis G. Vlachoyiannopoulos Elias Eliopoulos 《International journal of molecular sciences》2021,22(6)
Monocarboxylate transporters (MCTs) are of great research interest for their role in cancer cell metabolism and their potential ability to transport pharmacologically relevant compounds across the membrane. Each member of the MCT family could potentially provide novel therapeutic approaches to various diseases. The major differences among MCTs are related to each of their specific metabolic roles, their relative substrate and inhibitor affinities, the regulation of their expression, their intracellular localization, and their tissue distribution. MCT4 is the main mediator for the efflux of L-lactate produced in the cell. Thus, MCT4 maintains the glycolytic phenotype of the cancer cell by supplying the molecular resources for tumor cell proliferation and promotes the acidification of the extracellular microenvironment from the co-transport of protons. A promising therapeutic strategy in anti-cancer drug design is the selective inhibition of MCT4 for the glycolytic suppression of solid tumors. A small number of studies indicate molecules for dual inhibition of MCT1 and MCT4; however, no selective inhibitor with high-affinity for MCT4 has been identified. In this study, we attempt to approach the structural characteristics of MCT4 through an in silico pipeline for molecular modelling and pharmacophore elucidation towards the identification of specific inhibitors as a novel anti-cancer strategy. 相似文献
103.
Bethany Kolbaba-Kartchner I. Can Kazan Jeremy H. Mills S. Banu Ozkan 《International journal of molecular sciences》2021,22(6)
The relationship between protein motions (i.e., dynamics) and enzymatic function has begun to be explored in β-lactamases as a way to advance our understanding of these proteins. In a recent study, we analyzed the dynamic profiles of TEM-1 (a ubiquitous class A β-lactamase) and several ancestrally reconstructed homologues. A chief finding of this work was that rigid residues that were allosterically coupled to the active site appeared to have profound effects on enzyme function, even when separated from the active site by many angstroms. In the present work, our aim was to further explore the implications of protein dynamics on β-lactamase function by altering the dynamic profile of TEM-1 using computational protein design methods. The Rosetta software suite was used to mutate amino acids surrounding either rigid residues that are highly coupled to the active site or to flexible residues with no apparent communication with the active site. Experimental characterization of ten designed proteins indicated that alteration of residues surrounding rigid, highly coupled residues, substantially affected both enzymatic activity and stability; in contrast, native-like activities and stabilities were maintained when flexible, uncoupled residues, were targeted. Our results provide additional insight into the structure-function relationship present in the TEM family of β-lactamases. Furthermore, the integration of computational protein design methods with analyses of protein dynamics represents a general approach that could be used to extend our understanding of the relationship between dynamics and function in other enzyme classes. 相似文献
104.
Manu Kumar Sang-Min Chung Ganuskh Enkhtaivan Rahul V. Patel Han-Seung Shin Bhupendra M. Mistry 《International journal of molecular sciences》2021,22(5)
In this study, we have introduced newly synthesized substituted benzothiazole based berberine derivatives that have been analyzed for their in vitro and in silico biological properties. The activity towards various kinds of influenza virus strains by employing the cytopathic effect (CPE) and sulforhodamine B (SRB) assay. Several berberine–benzothiazole derivatives (BBDs), such as BBD1, BBD3, BBD4, BBD5, BBD7, and BBD11, demonstrated interesting anti-influenza virus activity on influenza A viruses (A/PR/8/34, A/Vic/3/75) and influenza B viral (B/Lee/40, and B/Maryland/1/59) strain, respectively. Furthermore, by testing neuraminidase activity (NA) with the neuraminidase assay kit, it was identified that BBD7 has potent neuraminidase activity. The molecular docking analysis further suggests that the BBD1–BBD14 compounds’ antiviral activity may be because of interaction with residues of NA, and the same as in oseltamivir. 相似文献
105.
Nadine Reichhart Vladimir M. Milenkovic Christian H. Wetzel Olaf Strauß 《International journal of molecular sciences》2021,22(5)
The anoctamin (TMEM16) family of transmembrane protein consists of ten members in vertebrates, which act as Ca2+-dependent ion channels and/or Ca2+-dependent scramblases. ANO4 which is primarily expressed in the CNS and certain endocrine glands, has been associated with various neuronal disorders. Therefore, we focused our study on prioritizing missense mutations that are assumed to alter the structure and stability of ANO4 protein. We employed a wide array of evolution and structure based in silico prediction methods to identify potentially deleterious missense mutations in the ANO4 gene. Identified pathogenic mutations were then mapped to the modeled human ANO4 structure and the effects of missense mutations were studied on the atomic level using molecular dynamics simulations. Our data show that the G80A and A500T mutations significantly alter the stability of the mutant proteins, thus providing new perspective on the role of missense mutations in ANO4 gene. Results obtained in this study may help to identify disease associated mutations which affect ANO4 protein structure and function and might facilitate future functional characterization of ANO4. 相似文献
106.
Anita Romanowska Katarzyna Wgrzyn Katarzyna Bury Emilia Sikorska Aleksandra Gnatek Agnieszka Piwkowska Igor Konieczny Adam Lesner Magdalena Wysocka 《International journal of molecular sciences》2021,22(5)
The present study aimed to synthesize novel polycationic polymers composed of N-substituted L-2,3-diaminopropionic acid residues (DAPEGs) and investigate their cell permeability, cytotoxicity, and DNA-binding ability. The most efficient cell membrane-penetrating compounds (O2Oc-Dap(GO2)n-O2Oc-NH2, where n = 4, 6, and 8) showed dsDNA binding with a binding constant in the micromolar range (0.3, 3.4, and 0.19 µM, respectively) and were not cytotoxic to HB2 and MDA-MB-231 cells. Selected compounds used in the transfection of a GFP plasmid showed high transfection efficacy and minimal cytotoxicity. Their interaction with plasmid DNA and the increasing length of the main chain of tested compounds strongly influenced the organization and shape of the flower-like nanostructures formed, which were unique for 5/6-FAM-O2Oc-[Dap(GO2)]8-O2Oc-NH2 and typical for large proteins. 相似文献
107.
Particle swarm optimization is widely used in various fields because of the few parameters to be set and the simple calculation structure.In order to improve the optimization speed and accuracy of the PSO,and to avoid falling into the local optimal solution,an adaptive simulated annealing PSO is proposed,which uses the hyperbolic tangent function to control the inertia weight factor for nonlinear adaptive changes,uses linear change strategies to control 2 learning factors,introduces the simulation annealing operation,set a temperature according to the initial state of the population,guide the population to accept the difference solution with a certain probability according to the Metropolis criterion,and ensure the ability to jump out of the local optimal solution.To verify the effect of the algorithm proposed in this paper,7 typical test functions and 5 algorithms proposed in the literature are selected for comparison and testing.According to the average value,standard deviation and number of iterations of the optimization results,the algorithm proposed in this paper has greatly improved the iteration accuracy,convergence speed and stability so as to overcome the shortcomings of particle swarm optimization. 相似文献
108.
利用多功能改进型索氏提取器为提取工具,以人参须根粉为原料,盐酸为催化剂,分子筛辅助下高效制备了稀有人参皂苷Rg5,并通过单因素实验优化了工艺条件。实验结果表明:当以30 mL的甲醇为溶剂、加入0.3 g 4 A分子筛、于65 ℃提取4 h时,人参总皂苷的提取率达到10.2%,稀有人参皂苷Rg5的得率达到3.20%,与传统索氏提取器相比可以显著提高人参皂苷Rg5的制备效率。分子筛辅助下利用多功能改进型索氏提取器从人参须根粉提取制备稀有人参皂苷Rg5,不仅得率较高,而且操作简单快捷,是一种快速制备人参皂苷Rg5的工艺方法。 相似文献
109.
110.