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 ...

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 nanoparticle...

Gold(I) complexes of overall formula LAuCl (L = various methylpyridines) are non-con­ ducting in acetone. X-ray structure analyses show that the solid state structure of the cor­ responding complex 1 (L = 2-picoline) is molecular; the 3-picoline derivative 2 is however ionic (L2Au)+(AuCl2). 3-Picoline forms a molecular complex LAuC6F5 (3) and also the ionic (L2Au)+(SbF6)_ (4). Complexes 1, 2 an...

Cross-linking in combination with mass spectrometry can be used as a tool for structural modeling of protein complexes and multidomain proteins. Although cross-links represent only weak structural constraints, the combination of a limited set of experimental cross-links with molecular docking/modeling is often sufficient to determine the structure of a protein complex or multidomain protein at ...

Polycationic brushes are attractive systems for the design of nanomaterials gene delivery as they enable rational their architecture with a broad range grafting densities, thicknesses, and chemistries. Recently, performance siRNA is highlighted strong impact molecular on RNA binding transfection efficiency now calls greater understanding polymer brush-oligonucleotide complexes. In this study, m...

The lowest energy metal-to-ligand charge transfer (MLCT) absorption bands found in ambient solutions of a series of [Ru(tpy)(bpy)X](m+) complexes (tpy = 2,2':3',2''-terpyridine; bpy = 2,2'-bipyridine; and X = a monodentate ancillary ligand) feature one or two partly resolved weak absorptions (bands I and/or II) on the low energy side of their absorption envelopes. Similar features are found for...

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...

Some new coordination compounds of tin(IV) having general formula [SnBu2 (L)2 ] (where L = carbohydrazone ligand) have been synthesized by the reaction of dibutyltin oxide with carbohydrazone ligands with the ratio of 1:2 (metal- ligand) using dry benzene as a reaction medium. The newly synthesized complexes were characterized by elemental analysis, molecular weight determinations, conductivity...