Papers published on a yearly basis
Papers
More filters
TL;DR: In situ ligand synthesis has become a powerful approach in crystal engineering of coordination complexes and in organic synthesis, and is becoming an alternative approach in the isolation of organic isomers.
529 citations
TL;DR: The mechanism of action of the essential oil against S. dysenteriae might be described as essential oil acting on membrane integrity according to the results of the leakage of electrolytes, the losses of contents, and electron microscopy observation.
449 citations
TL;DR: It is believed that the conduction electrons of the NPs gain the light absorbed energy producing energetic electrons at the surface Pd sites, which enhances the sites' intrinsic catalytic ability.
Abstract: The intrinsic catalytic activity of palladium (Pd) is significantly enhanced in gold (Au)-Pd alloy nanoparticles (NPs) under visible light irradiation at ambient temperatures. The alloy NPs strongly absorb light and efficiently enhance the conversion of several reactions, including Suzuki-Miyaura cross coupling, oxidative addition of benzylamine, selective oxidation of aromatic alcohols to corresponding aldehydes and ketones, and phenol oxidation. The Au/Pd molar ratio of the alloy NPs has an important impact on performance of the catalysts since it determines both the electronic heterogeneity and the distribution of Pd sites at the NP surface, with these two factors playing key roles in the catalytic activity. Irradiating with light produces an even more profound enhancement in the catalytic performance of the NPs. For example, the best conversion rate achieved thermally at 30 °C for Suzuki-Miyaura cross coupling was 37% at a Au/Pd ratio of 1:1.86, while under light illumination the yield increased to 96...
393 citations
TL;DR: In this article, the existence of positive solutions for a class of nonlinear boundary value problems with integral boundary conditions was studied, based on the known Guo-Krasnoselskii fixed point theorem.
259 citations
TL;DR: Roles of multiscale biomolecular simulations in identifying drug binding sites on the target macromolecule and elucidating drug action mechanisms are discussed and virtual screening methods as well as structure- and ligand-based classical/de novo drug design are introduced and discussed.
Abstract: Drug development is one of the most significant processes in the pharmaceutical industry. Various computational methods have dramatically reduced the time and cost of drug discovery. In this review, we firstly discussed roles of multiscale biomolecular simulations in identifying drug binding sites on the target macromolecule and elucidating drug action mechanisms. Then, virtual screening methods (e.g., molecular docking, pharmacophore modeling, and QSAR) as well as structure- and ligand-based classical/de novo drug design were introduced and discussed. Last, we explored the development of machine learning methods and their applications in aforementioned computational methods to speed up the drug discovery process. Also, several application examples of combining various methods was discussed. A combination of different methods to jointly solve the tough problem at different scales and dimensions will be an inevitable trend in drug screening and design.
248 citations
Authors
Showing all 4191 results
| Name | H-index | Papers | Citations |
|---|---|---|---|
| Xiang Zhang | 154 | 1733 | 117576 |
| Hui Li | 135 | 2982 | 105903 |
| Madan M. Aggarwal | 124 | 883 | 56065 |
| Xuan Zhang | 119 | 1530 | 65398 |
| Anju Bhasin | 112 | 699 | 44743 |
| E. Stenlund | 105 | 466 | 36429 |
| Andreas Hirsch | 90 | 778 | 36173 |
| Zhongfang Chen | 79 | 334 | 25197 |
| Li Jin | 77 | 349 | 35156 |
| Jun Zhang | 73 | 947 | 25651 |
| Youwei Du | 66 | 626 | 18024 |
| Wei Chen | 65 | 757 | 17884 |
| Kin Keung Lai | 60 | 547 | 13120 |
| Jun Zhang | 59 | 236 | 10528 |
| Hui Li | 57 | 1259 | 18731 |