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Articles by Patrick Duchstein
A Molecular Rationale for Tailoring the Growth Mechanisms of Biomimetic Calcium Oxalates: Guides to Simplified Proxies of Renal Stones?
Conflicts of Interest The authors declare no conflicts of interest. Data Availability Statement The data that support the findings of this study are available on request from the corresponding author. The data are not publicly available due to privacy or ethical restrictions. References 1, , , et al., “Human Kidney Stones: A Natural Record of Universal Biomineralization,” Nature Reviews Urology 18 (2021): 404–432, https://doi.org/10.1038/s41585-021-00469-x.
On the pK of crystal surfaces: molecular modeling of crystallite protonation, local reorganization, and solute dissociation
On the pK of crystal surfaces: molecular modeling of crystallite protonation, local reorganization, and solute dissociation† We demonstrate the application of the ‘instantaneous pK’ approach to the molecular dynamics simulation of crystallite models exposed to an acidic solvent environment. For this, the bulk solution properties pH and pK are scrutinized into local aspects and effectively characterized for individual molecules of crystal faces, edges and steps, respectively.
Efficient Assessment of ‘instantaneous pK’ Values from Molecular Dynamics Simulations
We present a molecular simulation approach to studying the role of local and momentary molecular environment for potential acid-base reactions. For this, we combine thermodynamic considerations on the pK of ionic species with rapid sampling of energy changes related to (de)protonation. Using dispersed carbonate ions in water as a reference, our approach aims at the fast assessment of the momentary protonation energy, and thus the ‘instantaneous pK’, of calcium-carbonate ion aggregates.
Small‐Molecular‐Weight Additives Modulate Calcification by Interacting with Prenucleation Clusters on the Molecular Level
Abstract Amorphous calcium carbonate (ACC) is a pivotal precursor in biomineralization, central to geological and industrial calcification. Some small organic molecules have the ability to affect ACC formation, composition, and stability powerfully. In their Research Article (DOI: 10.1002/anie.202208475), Asher Schmidt, Dirk Zahn, Stephan E. Wolf et al.
Small‐Molecular‐Weight Additives Modulate Calcification by Interacting with Prenucleation Clusters on the Molecular Level**
Abstract Small but effective: only few small additives are potent antiscalants, extremely solubilizing CaCO3. These underlying molecular mechanisms act beyond standard concepts of nucleation inhibition: they trigger, stabilize, and feed PNCs, presetting key properties of amorphous calcium carbonate (ACC). This study reveals how small molecules may co-regulate biomineralization and breaks grounds for sustainable antiscalants.
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