The self-assembly of a monolayer of ligands on the surface of noble-metal nanoparticles dictates the fundamental nanoparticle's behavior and its functionality. In this combined computational-experimental study, we analyze the structure, organization, and dynamics of functionalized coating thiols in monolayer-protected gold nanoparticles (AuNPs). We explain how functionalized coating thiols self...

Structure-based drug design (SBDD) and ligand-based drug design (LBDD) are active areas of research in both the academic and commercial realms. This book provides a current snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include x-ray crystallography, nuclear magnetic resonance, fragment-based drug design, free-energy methods, docking a...

The reaction of PhBCl2 with 1H-1,2,4-λ(3)-diazaphosphole in the presence of NEt3 gives a new scorpionate ligand, phenyl-tris(1,2,4-diazaphospholyl)borate (PhTdap). The coordination behaviour of this ligand toward transition and non-transition metals has been comprehensively studied. In the thallium(I) complex, Tl(PhTdap), κ(2)-N,N bonding supported with intramolecular η(3)-phenyl coordination h...

The benchmarking of the performance for H2 evolution cobalt diimine-dioxime catalysts is provided based on a comprehensive study their catalytic mechanism. latter follows an ECE'CC pathway with intermediate formation Co(II)-hydride and second protonation possibly at basic site ligand, acting as proton relay. This suggests intramolecular coupling between hydride protonated ligand concentration-i...

background: human cornea expresses functional fas-ligand capable of killing fas+ activated lymphocytes. fas expression is partly regulated by -670 a/g polymorphism in the promoter region of fas gene. objective: the aim of the present study is to determine the association between fas-670a/g polymorphism and survival of corneal transplantation. methods: in 276 graft recipients who mainly underwen...

A facile and highly efficient method have been developed for the preconcentration of the mercury content in crude oil and gasoline samples after digestion with microwave-assisted digestion. Octadecyl silica membrane disk has been modified by the recently synthesized triazene ligand, (E)-1-(2-ethoxyphenyl)-3-(4-nitrophenyl) triaz-1-ene (ENT), then the modified membrane was used for the preco...

This chapter will focus on G protein-coupled receptor structure-based virtual screening and ligand design. A generic virtual screening workflow and its individual elements will be introduced, covering amongst others the use of experimental data to steer the virtual screening process, ligand binding mode prediction, virtual screening for novel ligands, and rational structure-based virtual screen...

Herein we report an improved self-assembling phosphorus ligand based on hydrogen bonding between pyridone/hydroxypyridine in the backbone. The N-pyrrolyl substituents significantly improve π-backbonding properties of ligand. Rhodium, iridium and platinum complexes were prepared analyzed by NMR spectroscopy x-ray crystal structure analysis. A catalyst this showed very high catalytic activity lin...