Hyperpolarized NMR Combined with Quantum Mechanical Simulations Reveal Atomistic Structures of Calcium Phosphate Prenucleation Clusters.

ABSTRACT: The discovery of solute precursors of crystalline materials, such as biominerals, recently challenged the classical nucleation theory (CNT). One emerging method for investigating these early-stage intermediates in solution is dissolution dynamic nuclear polarization (dDNP)-enhanced nuclear magnetic resonance (NMR) spectroscopy. Recent applications of dDNP to calcium carbonate (CaC) and calcium phosphate (CaP) mineralization have demonstrated the feasibility of identifying and tracing very early-stage prenucleation clusters (PNCs). However, the structural details remain difficult to resolve as dDNP is mainly limited to simple one-dimensional NMR detection. To overcome this bottleneck, we herein integrate hyperpolarized NMR of PNC with molecular dynamics simulations and quantum mechanical ca

SUBMITTER: Potzl C 

PROVIDER: S-EPMC12461679 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature