Transition metal carbides and phosphides have shown tremendous potential as highly active catalysts. At a microscopic level, it is not well understood how these new catalysts work. Their high activity is usually attributed to ligand or/and ensemble effects. Here, we review recent studies that examine the chemical activity of metal carbide and phosphides as a function of size, from clusters to e...

The interactions among associating (macro)molecules are dynamic, which adds to the complexity of molecular recognition. While ligand flexibility is well accounted for in computational drug design, the effective inclusion of receptor flexibility remains an important challenge. The relaxed complex scheme (RCS) is a promising computational methodology that combines the advantages of docking algori...

simulation of turbulence boiling, generation of vapour and predication of its behaviour are still subject to debate in the two-phase flow area and they receive a high level of worldwide attention. in this study, a new arrangement of the three dimensional governing equations for turbulence two-phase flow with heat and mass transfer are derived by using ensemble averaging two-fluid model and util...

Long-range tertiary interactions determine the three-dimensional structure of a number of metabolite-binding riboswitch RNA elements and were found to be important for their regulatory function. For the guanine-sensing riboswitch of the Bacillus subtilis xpt-pbuX operon, our previous NMR-spectroscopic studies indicated pre-formation of long-range tertiary contacts in the ligand-free state of it...

A system-level identification of drug-target direct interactions is vital to drug repositioning and discovery. However, the biological means on a large scale remains challenging and expensive even nowadays. The available computational models mainly focus on predicting indirect interactions or direct interactions on a small scale. To address these problems, in this work, a novel algorithm termed...

a number of redox-active coordination polymers (cps) or metal-organic frameworks (mofs) have been successfully synthesized using transition metals and bridging ligands. this article aims to deal with gathering the aforementioned disperse issues regarding the electroactive cps. it also goes towards illustrating the effects of various factors on the electrochemical behavior of cps including natur...

Self-assembly of ZnX2 (X = Cl, Br, and I) with N,N',N''-tris(2-pyridinylethyl)-1,3,5-benzenetricarboxamide (L) as a tridentate N-donor ligand yields discrete C3-symmetric trimetallic zinc(II) complexes, [Zn3X6L(MeOH)3]. These form, via π∙∙∙π interactions and NH∙∙∙∙O=C hydrogen-bonds, an ensemble constituting a unique columnar stacking structure in an abab staggered fashion. For this series of c...