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991.
Ivana Kekez Mihovil Faletar Mario Kekez Laura Cendron Maya Wright Giuseppe Zanotti Dubravka Matkovi-alogovi 《Molecules (Basel, Switzerland)》2022,27(11)
Within this research, the CrdA protein from Helicobacter pylori (HpCrdA), a putative copper-binding protein important for the survival of bacterium, was biophysically characterized in a solution, and its binding affinity toward copper was experimentally determined. Incubation of HpCrdA with Cu(II) ions favors the formation of the monomeric species in the solution. The modeled HpCrdA structure shows a conserved methionine-rich region, a potential binding site for Cu(I), as in the structures of similar copper-binding proteins, CopC and PcoC, from Pseudomonas syringae and from Escherichia coli, respectively. Within the conserved amino acid motif, HpCrdA contains two additional methionines and two glutamic acid residues (MMXEMPGMXXMXEM) in comparison to CopC and PcoC but lacks the canonical Cu(II) binding site (two His) since the sequence has no His residues. The methionine-rich site is in a flexible loop and can adopt different geometries for the two copper oxidation states. It could bind copper in both oxidation states (I and II), but with different binding affinities, micromolar was found for Cu(II), and less than nanomolar is proposed for Cu(I). Considering that CrdA is a periplasmic protein involved in chaperoning copper export and delivery in the H. pylori cell and that the affinity of the interaction corresponds to a middle or strong metal–protein interaction depending on the copper oxidation state, we conclude that the interaction also occurs in vivo and is physiologically relevant for H. pylori. 相似文献
992.
In this study, we investigated how the presence of multiple intermolecular interaction sites influences the heteromeric supramolecular assembly of N-[(3-pyridinylamino) thioxomethyl] carbamates with fluoroiodobenzenes. Three targets—R-N-[(3-pyridinylamino) thioxomethyl] carbamate (R = methyl, ethyl, and isobutyl)—were selected and crystallized, resulting in three parent structures, five co-crystals, and one co-crystal solvate. Three hydrogen-bonded parent crystal structures were stabilized by N-H···N hydrogen bonding and assembled into layers that stacked on top of one another. Molecular electrostatic potential surfaces were employed to rank binding sites (Npyr > C=S > C=O) in order to predict the dominant interactions. The N-H⋯H hydrogen bond was replaced by I⋯Npyr in 3/6 cases, I⋯C=S in 4/6 cases, and I⋯O=C in 1 case. Interestingly, the I⋯C=S halogen bond coexisted twice with I⋯Npyr and I⋯O=C. Overall, the MEPs were fairly reliable for predicting co-crystallization outcomes; however, it is crucial to also consider factors such as molecular flexibility. Finally, halogen-bond donors are capable of competing for acceptor sites, even in the presence of strong hydrogen-bond donors. 相似文献
993.
本文综述了不同晶形纳米碳酸钙的制备方法、纳米碳酸钙表面改性技术的研究现状以及表面改性方法,分析了目前纳米碳酸钙制备及表面改性技术存在的问题,并对其发展前景作了展望. 相似文献
994.
采用紫外-可见吸收光谱、荧光光谱等法研究了十二羰基三铁簇合物与小牛胸腺DNA的相互作用.在簇合物存在下,DNA的紫外吸收光谱产生了明显的增色效应.荧光光谱表明簇合物的荧光强度随DNA的加入其荧光强度增加,说明簇合物与DNA之间发生了插入作用. 相似文献
995.
基于第一性原理,在密度泛函理论下,用局域自旋密度近似(LSDA)和广义梯度近似(GGA)对(TM)4团簇的所有几何构型进行优化、能量、频率和磁性计算.确定出3d系列(TM)4团簇的基态构型,对其磁性、结合能和平均原子间距作了系统的研究,得出在3d系列(TM)4团簇中,Mn4的局域磁矩最大,V4的局域磁矩最小,并且除Cr4在LSDA和GGA均为反铁磁性耦合及GGA下的V关键词:
4团簇')" href="#">(TM)4团簇
基态构型
结合能
局域磁矩
平均原子间距 相似文献
996.
金属Zn液态结构变化的研究 总被引:2,自引:0,他引:2
利用TB模型给出的原子间相互作用势详细计算了不同温度下Zn的双体分布函数g(r),结果发现随着温度的不断降低,液态金属Zn的g(r)第一峰变得高而尖,第二峰由弱变强,说明了液态金属Zn的有序度随温度降低而不断增强;利用键对分析技术统计了液态金属Zn在不同温度下的键取向序参数、键对数。键取向序参数及键对数随温度的变化,进一步证明了低温液态的有序度高于高温液态,从而充分说明液态金属在不同温度下有不同的结构形式,而不像人们想象得那样杂乱无章。 相似文献
997.
K. I. Mikhailopulo T. S. Serchenya E. P. Kiseleva Yu. G. Chernov T. M. Tsvetkova N. V. Kovganko O. V. Sviridov 《Journal of Applied Spectroscopy》2008,75(6):857-863
We have used fluorescence spectroscopy methods to show that imidacloprid and its structural analogs form complexes with human
serum albumin (HSA). The nature of the spectral changes in the ligand×protein systems and the calculated complexation parameters
suggest that these low molecular weight compounds mainly bind to a specific section of the protein molecule, near the tryptophan
residue in the 214 position of the polypeptide chain. We have found that the association constants are on the order of 104 M−1, and the affinity of the ligands for HSA varies in the series 6-chloronicotinic acid > 6-methoxynicotinic acid = imidacloprid
> the keto analog of imidacloprid. The major contribution to the complexation energy probably comes from hydrophobic interaction
forces with participation of the aromatic pyridine ring of the ligands, while additional enhancement of ligand-protein affinity
can be provided by the nitroimine group of imidacloprid.
Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 75, No. 6, pp. 859–866, November–December, 2008. 相似文献
998.
999.
Tarita Biver 《Molecules (Basel, Switzerland)》2022,27(13)
G-quadruplexes (G4) are now extensively recognised as a peculiar non-canonical DNA geometry that plays a prime importance role in processes of biological relevance whose number is increasing continuously. The same is true for the less-studied RNA G4 counterpart. G4s are stable structures; however, their geometrical parameters may be finely tuned not only by the presence of particular sequences of nucleotides but also by the salt content of the medium or by a small molecule that may act as a peculiar topology inducer. As far as the interest in G4s increases and our knowledge of these species deepens, researchers do not only verify the G4s binding by small molecules and the subsequent G4 stabilisation. The most innovative studies now aim to elucidate the mechanistic details of the interaction and the ability of a target species (drug) to bind only to a peculiar G4 geometry. In this focused review, we survey the advances in the studies of the binding of small molecules of medical interest to G4s, with particular attention to the ability of these species to bind differently (intercalation, lateral binding or sitting atop) to different G4 topologies (parallel, anti-parallel or hybrid structures). Some species, given the very high affinity with some peculiar G4 topology, can first bind to a less favourable geometry and then induce its conversion. This aspect is also considered. 相似文献
1000.