Atomistic simulation of bio-relevant ionic and organic species interacting with rutile - Towards the understanding of apatite formation
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Calcite is among the most abundant minerals on earth and plays a central role in many environmental and geochemical processes. Here we used amplitude modulation atomic force microscopy (AFM) operated in a particular regime to visualize single ions close to ...
In this work, molecular simulations were performed to evaluate the separation performance of two typical zeolitic imidazolate frameworks (ZIFs), ZIF-68 and ZIF-69, for CO2/N2, CO2/CH 4, and CH4/N2 mixtures. To do this, we first identified a suitable force ...
The ability to predict the distribution of metals in geologic systems requires a modeling approach that can describe the competition among adsorbing surfaces for the metal of interest. In this study, we test if a component additivity (CA) surface complexat ...
The dispersion of highly hydrophobic carbon materials such as carbon nanotubes in biological media is a challenging issue. Indeed, the nonspecific adsorption of proteins occurs readily when the nanotubes are introduced in biological media; therefore, a met ...
Molecular dynamics simulations were used to investigate possible explanations for experimentally observed differences in the growth modification of calcite particles by two organic additives, polyacrylic acid (PAA) and polyaspartic acid (p-ASP). The more r ...
We report on the characteristics of the radical-ion-driven dissociation of a diverse array of beta-amino acids incorporated into alpha-peptides, as probed by tandem electron-capture and electron-transfer dissociation (ECD/ETD) mass spectrometry. The report ...
The rapidly growing field of phosphoproteomics has led to a strong demand for procedures enabling fast and reliable isolation and enrichment of phosphorylated proteins and peptides. During the past decade, several novel phosphopeptide enrichment methods ba ...
Squaric acid diesters can be applied as reagents to couple two amino-functional compounds. Consecutive coupling of two amines allows the synthesis of asymmetric squaric acid bisamides with either low molecular weight compounds but also biomolecules or poly ...
Our investigation of the phenylalanine/serine (Phe/Ser) protonated dimer suggests that the intermolecular interaction between the two amino acids is more complex than could have been anticipated from previous studies of similar systems. Isomer-specific inf ...
Tuning of effective band gaps at insulator surfaces by adsorbed molecules is of fundamental interest but also technologically relevant for contact charging induced by adsorbed molecules like hydroxybenzoic acids. Our studies by density functional theory of ...