Dynamic Studies through Control of Relaxation in NMR Spectroscopy

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A chemical biology approach to decipher chromatin ubiquitylation by RNF168

Pauline Franz

DNA damage signaling following DNA double-strand breaks (DSBs) involves numerous regulating proteins, which dynamically recognize ('read') and alter ('write' or 'erase') histone post-translational modifications (PTMs). Among these PTMs, the ubiquitin syste ...

EPFL2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Probing structural and dynamic properties of MAPbCl3 hybrid perovskite using Mn2+ EPR

Michael Allan Hope, Yuxuan Zhang

Hybrid methylammonium (MA) lead halide perovskites have emerged as materials exhibiting excellent photovoltaic performance related to their rich structural and dynamic properties. Here, we use multifrequency (X-, Q-, and W-band) electron paramagnetic reson ...

Royal Soc Chemistry2024

Global fluid simulation of plasma turbulence in stellarators with the GBS code

Paolo Ricci, Joaquim Loizu Cisquella, António João Caeiro Heitor Coelho, Zeno Tecchiolli

The implementation of three-dimensional magnetic fields, such as the ones of stellarators, in the GBS code (Ricci et al 2012 Plasma Phys. Control. Fusion54 124047; Giacomin et al 2022 J. Comput. Phys.464 111294) is presented, and simulation results are dis ...

IOP Publishing Ltd2024

Stochastic pairwise preference convergence in Bayesian agents

Max-Olivier Hongler

Beliefs inform the behaviour of forward-thinking agents in complex environments. Recently, sequential Bayesian inference has emerged as a mechanism to study belief formation among agents adapting to dynamical conditions. However, we lack critical theory to ...

2024

Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP

David Lyndon Emsley, Dominik Józef Kubicki, Yu Rao, Amrit Venkatesh, Federico De Biasi

The sensitivity of NMR spectroscopy is considerably enhanced by dynamic nuclear polarization (DNP). In DNP polarization is transferred from unpaired electrons of a polarizing agent to nearby proton spins. In solids, this transfer is followed by the transpo ...

Wiley-VCH Verlag GmbH2023

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Single Chip Dynamic Nuclear Polarization Microsystems

Nergiz Sahin Solmaz

Nuclear magnetic resonance (NMR) methods are powerful tools employed in many fields, including physics, chemistry, material science, biology, and medicine. The use of NMR methodologies in an even wider range of applications is often hindered by the relativ ...

EPFL2023

Hierarchy of the Components in Spray-Dried, Protein-Excipient Particles Using DNP-Enhanced NMR Spectroscopy

David Lyndon Emsley, Pierrick Berruyer, Andrea Bertarello, Baptiste Busi

Protein-based drugs are becoming increasingly important, but there are challenges associated with their formulation (for example, formulating stable inhalable aerosols while maintaining the proper long-term stability of the protein). Determining the morpho ...

Amer Chemical Soc2023

Fast, Broad-Band Magnetic Resonance Spectroscopy with Diamond Widefield Relaxometry

Mayeul Sylvain Chipaux, Hoda Shirzad

We present an alternative to conventional Electron the use of bulky magnets and magnetron equipment, we use the photoluminescence of an ensemble of Nitrogen-Vacancy centers at the surface of a diamond. Monitoring their relaxation time (or T1), we detected ...

AMER CHEMICAL SOC2023

Two-dimensional Pure Isotropic Proton Solid State NMR

David Lyndon Emsley, Manuel Cordova, Pinelopi Moutzouri, Bruno Simões de Almeida, Daria Torodii

One key bottleneck of solid-state NMR spectroscopy is that H-1 NMR spectra of organic solids are often very broad due to the presence of a strong network of dipolar couplings. We have recently suggested a new approach to tackle this problem. More specifica ...

Wiley-VCH Verlag GmbH2023

Development of strategies to improve 1H resolution in NMR of solids at 100 kHz magic-angle spinning

Bruno Simões de Almeida

In solid-state NMR, homonuclear dipolar couplings contribute greatly to the broadening of 1H spectral line shapes. Even at the fastest magic-angle spinning rates (MAS) available today [100-150kHz], the linewidths still extend over several hundred Hertz, li ...

EPFL2023