accurate quantum chemical computations based on density functional theory (dft) were performed on the series of 2-(4-(naphthalen-2-yl)-1,2,3-thiadiazol-5-ylthio)-n-acetamide (tta) derivatives. the local reactivity of the acetamide derivatives as anti-hiv drugs were studied in terms of fukui functions in the framework of dft. the results based on the basis set superposition error (bsse) correcti...

Molecular self-assembly on surfaces is dictated by the delicate balance between intermolecular and molecule-surface interactions. For many insulating surfaces, however, the molecule-surface interactions are weak and rather unspecific. Enhancing these interactions, on the other hand, often puts a severe limit on the achievable structural variety. To grasp the full potential of molecular self-ass...

The tumor suppressor protein cylindromatosis (CYLD), as a microtubule-associated deubiquitinase, plays a pivotal role in a wide range of cellular activities, including innate immunity, cell division, and ciliogenesis. Structural characterization reveals a small zinc-binding B-box inserted within the ubiquitin specific protease (USP) domain of CYLD; however, the exact role for this module remain...

Intermolecular interactions play a vital role in crystal structures. Therefore, we conducted a topological study, using Hirshfeld surfaces and atom in molecules (AIM) analysis, to decompose and analyze, respectively, the different intermolecular interactions in six hydrazone-diacetyl platinum(II) complexes. Using AIM and natural bond orbital (NBO) analyses, we determined the type, nature, and s...

The intermolecular interaction between 2-phenoxypropionic acid and β-bromo-cyclodextrin affixed on the stationary phase surface in a chiral HPLC system was studied by the moment analysis method. At first, pulse response and peak parking experiments were conducted to measure some parameters concerning the column geometry, adsorption equilibrium, and mass-transfer kinetics. Then, the first absolu...