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.

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 ...

In this research, the interaction of [CuL(DMF)], [NiL(DMF)] and [VOL(DMF)] (where L = ((E)-4-((2-amino-5-nitrophenylimino)methyl)benzene-1,3-diol)) complexes derived from tridentate Schiff base ligand with bovine serum albumin (BSA) and DNA was investigated via electronic absorption and fluorescence spectroscopy. The Ultraviolet-Visible (UV-Vis) spectra exhibited an isosbestic point for the com...

in this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. x-ben||taz∙∙∙y1,y2,y3 complexes (x = cn, f, cl, br, ch3 , oh and nh2, taz= s-triazine and y1,y2 and y3 denotes ph2f, hsf, and clf molecules) is introduced as a model. the results show that inte...

new hetero-binuclear hg-cu schiff base complexes were prepared by reaction of 2,2'-[1,1'-(2,2-‎dimethylpropane-1,3-diyldinitrilo)-diethyldyne]diphenolato}copper(ii) (cul1) and 6,6'-x-2,2'-[(2,2-‎dimethylpropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato copper(ii) [(x = ethoxy (cul2) and ‎methoxy (cul3)], with hgcl2 to give [cu(l1)hgcl2] (1), [cu(l2)hgcl2] (2), and [cu...

new hetero-binuclear hg-cu schiff base complexes were prepared by reaction of 2,2'-[1,1'-(2,2-‎dimethylpropane-1,3-diyldinitrilo)-diethyldyne]diphenolato}copper(ii) (cul1) and 6,6'-x-2,2'-[(2,2-‎dimethylpropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato copper(ii) [(x = ethoxy (cul2) and ‎methoxy (cul3)], with hgcl2 to give [cu(l1)hgcl2] (1), [cu(l2)hgcl2] (2), and [cu(l3)hgcl2] (3), ‎res...

The structural and electronic properties of C24-2nBn Nn and M@ C24-2nBn Nn (M= alkaline and earth alkaline metals; n=3 and 6) molecules are studied using the Density Functional Theory (DFT). It was found that the most interaction is in M@ C24-2nBn Nn complexes (M=Be, Mg; n=3 and 6). The negative nucleus-independent chemical shifts confirm that C24-2nBn Nn (n=3 and 6) cages exhibit aromatic char...

the interaction between benzo-15-crown-5 (b15c5), dibenzo-18-crown-6 (db18c6), dibenzyl-daza-18crown-6 (dbzda18c6), n-phenyl-aza-15-crown-5 (npha15c5) and dibenzopyridine-18-crown-6 (dbpy18c6) with π-acceptor 2,3-dichloro-5,6-dicyanobenzoquinone (ddq) in chloroform solution was studied spectrophotometrically. the interaction of b15c5-ddq and db18c6-ddq caused the formation of 1:1 charge transfe...