Empirical force field-based molecular simulations can provide valuable atomistic-level insights into protein-surface interactions in aqueous solution. While the implicit treatment of solvation effects is desired as a means of improving simulation efficiency, existing implicit solvent models were primarily developed for the simulation of peptide or protein behavior in solution alone, and thus ma...

Molecularly imprinted polymers (MIP’s) for quercetin were successfully synthesized by a thermal polymerization method using quercetin as template molecule, acrylamide as functional monomer and ethylene glycol dimethacrylate as cross-linker in the presence of four different porogenic solvents: 1,4-dioxane, tetrahydrofuran (THF), acetone, and acetonitrile. The selective performance of obtained MI...

the interaction of anticancer drug sn (ch3)2(n-acetyl-l-cysteinate) with carbon nanotube (cnt)is investigated by quantum chemical ab initio calculations at fif/ (lanl2dz+sto-3g) and hf/(lanl2dz+6-31g) levels in gas phase and solution. the solvent effect is taken into account viathe self-consistent reaction field (scrf) method. carbon nanotubes can act as a suitable drugdelivery vehicle for inte...

inib-the main external virulence factor of the bacterium listeria monueytogenes- contains seven parallelb-strands at its concave face with a patches of five exposed aromatic amino acids as a hot spot for host receptor(met) binding. for better understanding of energetic and physicochemical pmpendes, (u)folding transition,binding affinity and makmetic shielding censors of jab-crp-ii-sheet ab hull...

The interaction of anticancer drug Sn (CH3)2(N-acetyl-L-cysteinate) with carbon nanotube (CNT)is investigated by Quantum chemical ab initio calculations at FIF/ (LanL2DZ+STO-3G) and HF/(LanL2DZ+6-31G) levels in gas phase and solution. The solvent effect is taken into account viathe self-consistent reaction field (SCRF) method. Carbon nanotubes can act as a suitable drugdelivery vehicle for inte...

IniB-the main external virulence factor of the bacterium Listeria monueytogenes- contains seven parallelB-strands at its concave face with a patches of five exposed aromatic amino acids as a hot spot for host receptor(Met) binding. For better understanding of energetic and physicochemical pmpendes, (u)folding transition,binding affinity and makmetic shielding censors of JAB-CRP-II-sheet ab hull...

The solvent effect on the position of the carbonyl vibrational stretching of acetylferrocene in aprotic media was studied in this work. The solvent-induced shifts in this organometallic compound were interpreted in terms of the alternative reaction field model(SCRF-MO) proposed by Kolling. In contrast to the established trends for carbonyl groups in organic systems, the results suggest that the...

Nanopartmles have been used as an approach to improve the pharmacodynamic and phannacokinetie propertiesof various drues. Amino acids have been considered to be useful to make such nano particles because ofthocompatithe and biodegradable characteristic. The quantum mechanical method that was chosen to analyze inethio hexa peptide nano ring]. The structure of some peptide nanorrigs as well as th...

antioxidants are compounds which can prevent biological and chemical substances from oxidative damage by reactive oxygen species. flavonoids are the most important class of polyphenolic compounds that because of their antioxidant characters possess biological activities and pharmacological effects. chrysin-6-c-fucopyranoside and chrysin-3-malonyl-6-c-fucopyranoside are mono c-glycosyl derivativ...

The water-exchange mechanism of [UO(2)(OH(2))(5)](2+) has been reinvestigated by using ab initio molecular orbital (MO) methods. The geometries and the vibrational frequencies were computed with CAS-SCF(12/11)-SCRF and CAS-SCF(12/11)-PCM methods, which take into account static electron correlation (using the complete active space self-consistent field (CAS-SCF) technique, based on an active spa...