proteomics concerns itself with the characterization and function of all cellular proteins, the ultimate determinants of cellular function. mass spectrometry has emerged as the preferred method for in-depth characterization of the protein components of biological systems. using mass spectrometry, key insights into the composition, regulation and function of molecular complexes and pathways have...

Molecular dynamics simulations of miRNA–chitosan complexes are performed with various compositions chitosan (GlcN, GlcN(+) and GlcNAc). DP FA showed a significant influence on the formation molecular complexes.

linear–dendrite copolymers containing hyper branched poly(citric acid) and linear poly(ethylene glycol) blocks pca–peg–pca are promising nonmaterial to use  in nanomedicine. to investigate their potential application in biological systems (especially for drug carries) oniom2 calculations were applied to study the nature of particular interactions between drug and the polymeric nanoparticles.  b...

Various mechanisms are often used to explain the interaction between electron donors and acceptors. Commonly proposed mechanisms are those in which the acceptor interacts with the aromatic pi-systems in the donor molecule or the acceptor forms a weak interaction of the Lewis acid with Lewis base type. In this study, the above mechanisms were examined as well as other possible mechanisms. Promet...

NMR is very well suited to the study of especially weak protein-protein interactions, as no crystallization is required. The available NMR methods to this end are reviewed and illustrated with applications from the recent biochemical literature: intermolecular NOEs, cross-saturation, chemical shift perturbation, dynamics and exchange perturbation, paramagnetic methods, and dipolar orientation. ...

Electron donor-acceptor or EDA complexes are common precursors leading to a variety of organic and organometallic reactions, as indicated by the ubiquitous appearance of characteristic charge-transfer absorption bands. Structural effects of HOMO-LUMO interactions extant in donor-acceptor pairs, established by X-ray crystallography, are critical to the charge-tranfer excitation of various types ...

The molecular geometry of complex of adenine with 8 water molecules was calculated with Hartree-Fock (HF). The standard 6-31G(d) basis set has been employed. The existence of C-H…O Hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. We optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...

stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (cnts) complexes in water were studied using density functional theory (dft) calculations. two attachments namely the sidewall- and tip-attachments are considered for the model constructions. calculations of the total electronic energy (et) and ...

Heterometallic complexes of tetrakis(µ-carboxylato)diruthenium(II,III) with tetracyanidoaurate(III) [Ru2(RCOO)4Au(CN)4]n (R = CH3 (1), C2H5 (2), i-C3H7 (3), and t-C4H9 (4)) were synthesized characterized by C,H,N-elemental analysis infrared spectroscopy diffuse reflectance spectroscopy. The molecular structures determined a single-crystal X-ray diffraction method. A polymeric arrangement the Ru...

A new family of pyridyl-enamido-based organoboron complexes (Borepy1–4) with aggregation-induced emission (AIE) properties were developed. They show very weak fluorescence in low-viscosity organic solvents and exhibit intense fluorescence in high-viscosity solvents or in their aggregate/solid states. X-ray crystallographic analysis shows that the weak intermolecular interactions by fixing the m...