Research Archive

IreK-Mediated, Cell Wall-Protective Phosphorylation in Enterococcus faecalis

To better understand stress-modulated phosphorylation events contributing to antimicrobial resistance, wild type E. faecalis cells treated with cell wall-active antimicrobials, chlorhexidine or ceftriaxone, were examined via phosphoproteomics.

Alkyl–Aryl Cation Mixing in Chiral 2D Perovskites

We report 2D hybrid perovskites comprising a blend of chiral arylammonium and achiral alkylammonium spacer cations (1:1 mole ratio).

Machine-Learning-Guided Discovery of 19F MRI Agents Enabled by Automated Copolymer Synthesis

To tackle this challenge in the context of 19F magnetic resonance imaging (MRI) agents, we pursued a computer-guided materials discovery approach that combines synergistic innovations in automated flow synthesis and machine learning (ML) method development.

Quantifying the Effect of Multivalent Ions in Polyelectrolyte Solutions

This analysis shows that (i) there is only a small fraction of free counterions, f* < 12%; (ii) divalent ions have a strong effect on the renormalization of the excluded volume, reducing it by a factor of 2; and (iii) the effect of divalent counterions is much weaker on the renormalization of the Kuhn length, accounting for an increase of up to 10%.

Simultaneous fMRI and fast-scan cyclic voltammetry bridges evoked oxygen and neurotransmitter dynamics across spatiotemporal scales

Here, we propose an experimental setting enabling simultaneous fast-scan cyclic voltammetry (FSCV) and blood oxygenation level-dependent functional magnetic imaging (BOLD fMRI) to measure both local tissue oxygen and dopamine responses, and global BOLD changes, respectively.

Brønsted Acid Catalyzed Stereoselective Polymerization of Vinyl Ethers

Here, we demonstrate the first Brønsted acid catalyzed stereoselective polymerization of vinyl ethers.

Water’s Variable Role in Protein Stability Uncovered by Liquid-Observed Vapor Exchange NMR

Here, we apply LOVE NMR, Fourier transform infrared spectroscopy, and solution hydrogen–deuterium exchange to globular proteins GB1, CI2, and two variants thereof to link mutation-induced changes in the dehydrated protein structure to changes in solution structure and stability.

All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework

Presented here are high-precision all-electron RT-TDDFT and it-TDDFT implementations within a numerical atom-centered orbital (NAO) basis function framework in the FHI-aims code.

Dynamical spectroscopy and microscopy of proteins in cells

Here, we discuss this recent work and the emerging picture of protein surfaces as not just hydrophilic coats interfacing the solvent to the protein's core and functional regions, but as critical components in cells controlling protein mobility, function and communication with post-translational modifications.

Polymer Skeletal Editing via Anionic Brook Rearrangements

This work demonstrates that poly(silyl ether)s can be derived from poly(acyl silane)s through Brook rearrangements and Brook/benzoin sequences. Such skeletal editing is a powerful strategy to install functionality and modify properties of polymeric materials.

Sigmatropic Rearrangements of Polymer Backbones: Vinyl Polymers from Polyesters in One Step

This work demonstrates that industrially-relevant vinyl polymers can be derived from polyesters through a sigmatropic rearrangement. Such editing of the polymer skeleton leads to dramatic changes in the thermal properties of the materials, and provides access to novel polymer compositions and structural precision.

Influence of Surface and Structural Variations in Donor–Acceptor–Donor Sensitizers on Photoelectrocatalytic Water Splitting

In this work, we compare the optoelectronic properties and photoelectrochemical performance of two D–A–D structural isomers with thiophene-X-carboxylic acid (X denotes 3 and 2 positions) derivatives and 2,1,3-benzothiadiazole as the D and A moieties, respectively.