Publications by Pierrick Berruyer

Well-Defined Ti Surface Sites in Ziegler-Natta Pre-Catalysts from 47/49Ti Solid-State Nuclear Magnetic Resonance Spectroscopy

Treatment of Ziegler-Natta (ZN) catalysts with BCl3 improves their activity by increasing the number of active sites. Here we show how Ti-47/49 solid-state nuclear magnetic resonance (NMR) spectroscopy enables us to understand the electronic structure of t ...

Amer Chemical Soc2024

Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography

Manuel Cordova, David Lyndon Emsley, Albert Hofstetter, Federico Maria Paruzzo, Martins Balodis, Pierrick Berruyer, Bruno Simões de Almeida, Daria Torodii

We determine the complete atomic-level structure of the amorphous form of the drug atuliflapon, a 5-lipooxygenase activating protein (FLAP) inhibitor, via chemical-shift-driven NMR crystallography. The ensemble of preferred structures allows us to identify ...

2024

Optimal sensitivity for 1H detected relayed DNP of organic solids at fast MAS

David Lyndon Emsley, Pierrick Berruyer, Saumya Badoni

Dynamic nuclear polarization (DNP) combined with high magnetic fields and fast magic angle spinning (MAS) has opened up a new avenue for the application of exceptionally sensitive 1H NMR detection schemes to study protonated solids. Recently, it has been s ...

Academic Press Inc - Elsevier Science2024

Maximizing Relayed 1H Hyperpolarization Transfer by Slow-Fast MAS NMR Spectroscopy

David Lyndon Emsley, Pierrick Berruyer, Saumya Badoni

1H-detected dynamic nuclear polarization (DNP)-enhanced fast magic angle spinning (MAS) NMR experiments provide unprecedented sensitivity to study the structure and dynamics in advanced materials and biomolecules. However, in relayed DNP experiments, DNP e ...

2024

An Efficient and Stable Polarizing Agent for In-Cell Magic-Angle Spinning Dynamic Nuclear Polarization NMR Spectroscopy

Marinella Mazzanti, David Lyndon Emsley, Pierrick Berruyer, Andrea Bertarello, Amrit Venkatesh

Nuclear Magnetic Resonance (NMR) spectroscopy would be a method of choice to follow biochemical events in cells because it can analyze molecules in complex environments. However, the intrinsically low sensitivity of NMR makes in-cell measurements challengi ...

2024

Imaging radial distribution functions of complex particles by relayed dynamic nuclear polarization

Arthur César Pinon, David Lyndon Emsley, Pierrick Berruyer

Raw data and Matlab scripts from the publication at https://doi.org/10.1021/jacs.3c01279 All codes are provided free of charge and come with no warranty. Future use (original or modified) is required to cite: Zenedo data deposit at DOI 10.5281/zenodo. ...

Zenodo2023

Imaging Radial Distribution Functions of Complex Particles by Relayed Dynamic Nuclear Polarization

Arthur César Pinon, David Lyndon Emsley, Pierrick Berruyer

The physical properties of many modern multi-component materials are determined by their internal microstructure. Tools capable of characterizing complex nanoscale architectures in composite materials are, therefore, essential to design materials with targ ...

2023

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

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

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

Spatial Distribution of Functional Groups in Cellulose Ethers by DNP-Enhanced Solid-State NMR Spectroscopy

David Lyndon Emsley, Pierrick Berruyer, Pinelopi Moutzouri

Cellulose ethers are an important class of biosourced polymers. They are typically obtained from by chemical modification of natural cellulosefibers in aheterogeneous process, resulting in heterogeneous distributions of the functional groups in the materia ...

American Chemical Society2022

In-Cell Quantification of Drugs by Magic-Angle Spinning Dynamic Nuclear Polarization NMR

David Lyndon Emsley, Pierrick Berruyer, Andrea Bertarello

The determination of intracellular drug concentrations can provide a better understanding of the drug function and efficacy. Ideally, this should be performed nondestructively, with no modification of either the drug or the target, and with the capability ...

AMER CHEMICAL SOC2022

Multiple Surface Site Three-Dimensional Structure Determination of a Supported Molecular Catalyst

David Benjamin Roger Antoine Gajan, Pierrick Berruyer, Moreno Lelli, Zhuoran Wang

The structural characterization of supported molecular catalysts is challenging due to the low density of active sites and the presence of several organic/organometallic surface groups resulting from the often complex surface chemistry associated with supp ...

AMER CHEMICAL SOC2022

H-1 Detected Relayed Dynamic Nuclear Polarization

David Lyndon Emsley, Pierrick Berruyer, Andrea Bertarello, Moreno Lelli

Recently, it has been shown that methods based on the dynamics of 1 H nuclear hyperpolarization in magic angle spinning (MAS) NMR experiments can be used to determine mesoscale structures in complex materials. However, these methods suffer from low sensiti ...

2022

Quantification of magic angle spinning dynamic nuclear polarization NMR spectra

David Lyndon Emsley, Pierrick Berruyer, Andrea Bertarello

Dynamic nuclear polarization (DNP) allows to dramatically enhance the sensitivity of magic angle spinning nuclear magnetic resonance (MAS NMR). DNP experiments usually rely on the detection of low-γ nuclei hyperpolarized from 1H with the use of cross polar ...

Academic Press Inc - Elsevier Science2021

Structure determination of an amorphous drug through large-scale NMR predictions

Manuel Cordova, David Lyndon Emsley, Albert Hofstetter, Federico Maria Paruzzo, Martins Balodis, Pierrick Berruyer, Bruno Simões de Almeida

Knowledge of the structure of amorphous solids can direct, for example, the optimization of pharmaceutical formulations, but atomic-level structure determination in amorphous molecular solids has so far not been possible. Solid-state nuclear magnetic reson ...

Nature Research2021

Advanced characterization of regioselectively substituted methylcellulose model compounds by DNP enhanced solid-state NMR spectroscopy

David Lyndon Emsley, Michel Bardet, Pierrick Berruyer, Pinelopi Moutzouri

Dynamic Nuclear Polarization MAS NMR is introduced to characterize model methylcellulose ether compounds at natural isotopic abundance. In particular an approach is provided to determine the position of the methyl ether group within the repeating unit. Spe ...

2021

The Structure of Molecular and Surface Platinum Sites Determined by DNP-SENS and Fast MAS Pt- 195 Solid-State NMR Spectroscopy

Pierrick Berruyer

The molecular level characterization of heterogeneous catalysts is challenging due to the low concentration of surface sites and the lack of techniques that can selectively probe the surface of a heterogeneous material. Here, we report the joint applicatio ...

AMER CHEMICAL SOC2020

Dynamic Nuclear Polarization Enhancement of 200 at 21.15 T Enabled by 65 kHz Magic Angle Spinning

David Lyndon Emsley, Gabriele Stevanato, Snaedis Björgvinsdóttir, Yu Rao, Pierrick Berruyer, Andrea Bertarello, Moreno Lelli

Solid-state nuclear magnetic resonance under magic angle spinning (MAS) enhanced with dynamic nuclear polarization (DNP) is a powerful approach to characterize many important classes of materials, allowing access to previously inaccessible structural and d ...

2020

Sensitivity Enhancements in Lithium Titanates by Incipient Wetness Impregnation DNP NMR

David Lyndon Emsley, Snaedis Björgvinsdóttir, Pierrick Berruyer, Pinelopi Moutzouri, Michael Allan Hope

Solid-state NMR spectroscopy is a widely used method for investigating structural and electronic properties of inorganic materials, but its use is often limited by low sensitivity. Here, we show how solvent-generated dynamic nuclear polarization can be use ...

2020

The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate

Paul Bowen, Karen Scrivener, Aslam Kunhi Mohamed, Jirawan Siramanont, David Lyndon Emsley, Brennan James Walder, Maya Nicole Harris, Pierrick Berruyer, Pinelopi Moutzouri, Mattia Negroni

Despite use of blended cements containing significant amounts of aluminum for over 30 years, the structural nature of aluminum in the main hydration product, calcium aluminate silicate hydrate (C-A-S-H), remains elusive. Using first-principles calculations ...

2020

Topology of Pretreated Wood Fibers Using Dynamic Nuclear Polarization

Jeremy Luterbacher, Arthur César Pinon, David Lyndon Emsley, Jasmine Viger-Gravel, Wu Lan, Michel Bardet, Pierrick Berruyer

In the continuously developing field of lignocellulosic biomass, high-yield lignin depolymerization processes are sought to optimize its productivity and profitability. Recently, formaldehyde stabilization during lignin extraction and biomass pretreatment ...

2019