Highly Efficient Polarizing Agents for MAS-DNP of Proton-Dense Molecular Solids.

ABSTRACT: Efficiently hyperpolarizing proton-dense molecular solids through dynamic nuclear polarization (DNP) solid-state NMR is still an unmet challenge. Polarizing agents (PAs) developed so far do not perform well on proton-rich systems, such as organic microcrystals and biomolecular assemblies. Herein we introduce a new PA, cAsymPol-POK, and report outstanding hyperpolarization efficiency on 12.76 kDa U-¹³ C,¹⁵ N-labeled LecA protein and pharmaceutical drugs at high magnetic fields (up to 18.8 T) and fast magic angle spinning (MAS) frequencies (up to 40 kHz). The performance of cAsymPol-POK is rationalized by MAS-DNP simulations combined with electron paramagnetic resonance (EPR), density functional theory (DFT) and molecular dynamics (MD). This work shows that this new bir

SUBMITTER: Harrabi R 

PROVIDER: S-EPMC8901535 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature