In this research, the ability of transition metals (TM)-doped graphene nanosheets to adsorb toxic gas CO has been investigated. The Langmuir adsorption model was used, with a three-layered ONIOM, using CAM-B3LYP functional accompanying LANL2DZ and 6-31+G (d,p) basis sets, Gaussian 16 revision C.01 program, on complexes adsorbed (Fe, Ni, Zn)-doped nanosheets. order changes charge density for Fe-...

Theoretical investigations of the interaction between dapivirine and the HIV-1 RT binding site have been performed by the ONIOM2 (B3LYP/6-31G (d,p): PM3) and B3LYP/6-31G (d,p) methods. The results derived from this study indicate that this inhibitor dapivirine forms two hydrogen bonds with Lys101 and exhibits strong π-π stacking or H…π interaction with Tyr181 and Tyr188. These interactions play...

Free energies for the homolysis of the NO−C and N−OC bonds were compared for a large number of alkoxyamines at 298 and 393 K, both in the gas phase and in toluene solution. On this basis, the scope of the N−OC homolysis side reaction in nitroxide-mediated polymerization was determined. It was found that the free energies of NO−C and N−OC homolysis are not correlated, with NO−C homolysis being m...

The energy-storage, the electronic-excitation energy-shift and the molecular rearrangements due to the primary photochemical event in rhodopsin are investigated using QM/MM(MO:MM) hybrid methods in conjunction with high-resolution structural data of bovine visual rhodopsin. It is assumed that the primary process involves 11-cis/all-trans isomerization of the retinyl chromophore within a time sc...

6-Cyano-2-(2'-hydroxyphenyl)imidazo[1,2-a]-pyridine (6CN-HPIP) shows polymorph-dependent luminescence with the three different crystal forms exhibiting the packing-controlled tuning of bright colors, orange, yellow, and red. The distinctive emission in aggregated states was treated with finite cluster models and analyzed by means of quantum chemistry calculations. The influence of structural di...

An increasing number of proteins are being shown to have an N -carboxylated lysine in their structures, a posttranslational modification of proteins that proceeds without the intervention of a specific enzyme. The role of the carboxylated lysine in theseproteins is typically structural (hydrogen bonding or metal coordination). However, carboxylated lysines in the active sites of OXA-10 and OXA-...

BACKGROUND Chitosan and Alginate were used as biopolymers to prepare membranes for protein adsorption. The network requires a cross-linker able to form bridges between polymeric chains. Viscopearl-mini(®) (VM) was used as a support to synthesize them. Six different types of membranes were prepared using the main compounds of the matrix: VM, Chitosan of low and medium molecular weight, and Algin...

ABSTRACT i i ABSTRACTi i ABSTRACT In the present work, the elaboration, characterisation and applications of different porous materials have been studied. Porous materials are divided into three categories depending on the porous cavity size, namely microporous materials (pore diameter < 2 nm), mesoporous materials (2 nm < pore diameter < 50 nm) and macroporous materials (pore diameter > 50 nm)...