Cover Feature: Strong Structural and Electronic Binding of Bovine Serum Albumin to ZnO via Specific Amino Acid Residues and Zinc Atoms (ChemPhysChem 2/2022)

Abstract

The Cover Feature illustrates how bovine serum albumin binds to polar and non‐polar ZnO single‐crystal facets via its specific amino acids. Atomic scale calculations using density‐functional tight‐binding models are shown in the circles for specific binding cases, depending also on ZnO facet orientations. More information can be found in the Article by Hadi Hematian and co‐workers.

Stability and potential degradation of the α′,β′-epoxyketone pharmacophore on ZnO nanocarriers: insights from reactive molecular dynamics and density functional theory calculations

“…22 The literature reports on several computational studies concerning the interactions between drugs, amino acids, or sugars with such inorganic substrates. [23][24][25][26][27] The typical surfaces (or low-dimensional structural motifs) exposed by ZnO, which could be possibly doped or functionalized to tune drug-carrier interaction, were considered for designing and optimizing delivery or sensor devices. [27][28][29][30] It is known that ZnO surfaces are highly reactive, able to induce dissociation of surfactants like carboxylic acids 31 and small molecules used in drug loading and delivery process, such as ethanol 32 and water.…”

“…[23][24][25][26][27] The typical surfaces (or low-dimensional structural motifs) exposed by ZnO, which could be possibly doped or functionalized to tune drug-carrier interaction, were considered for designing and optimizing delivery or sensor devices. [27][28][29][30] It is known that ZnO surfaces are highly reactive, able to induce dissociation of surfactants like carboxylic acids 31 and small molecules used in drug loading and delivery process, such as ethanol 32 and water. 33 The effects of water-ZnO surface interactions on the oxide surface properties can impact the adsorption of cargo species.…”