Publications de Federico Maria Paruzzo

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

A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids

Michele Ceriotti, Manuel Cordova, David Lyndon Emsley, Albert Hofstetter, Federico Maria Paruzzo

Nuclear magnetic resonance (NMR) chemical shifts are a direct probe of local atomic environments and can be used to determine the structure of solid materials. However, the substantial computational cost required to predict accurate chemical shifts is a ke ...

2022

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

Atomic-Scale Description of Interfaces between Antigen and Aluminum-Based Adjuvants Used in Vaccines by Dynamic Nuclear Polarization (DNP) Enhanced NMR Spectroscopy

David Benjamin Roger Antoine Gajan, Federico Maria Paruzzo, Jasmine Viger-Gravel

The addition of aluminum-based adjuvants in vaccines enhances the immune response to antigens. The strength of antigen adsorption on adjuvant gels is known to modulate vaccine efficacy. However, a detailed understanding of the mechanisms of interaction bet ...

WILEY-V C H VERLAG GMBH2020

Homonuclear Decoupling in H-1 NMR of Solids by Remote Correlation

David Lyndon Emsley, Federico Maria Paruzzo, Gabriele Stevanato, Pinelopi Moutzouri, Bruno Simões de Almeida

The typical linewidths of H-1 NMR spectra of powdered organic solids at 111 kHz magic-angle spinning (MAS) are of the order of a few hundred Hz. While this is remarkable in comparison to the tens of kHz observed in spectra of static samples, it is still th ...

Wiley-VCH Verlag GmbH2020

A Bayesian approach to NMR crystal structure determination

Michele Ceriotti, David Lyndon Emsley, Albert Hofstetter, Federico Maria Paruzzo, Andrea Anelli, Edgar Albert Engel

Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally observed NMR chemica ...

2019

Measurement of Proton Spin Diffusivity in Hydrated Cementitious Solids

David Lyndon Emsley, Brennan James Walder, Jayasubba Reddy Yarava, Federico Maria Paruzzo, Bradley Floyd Chmelka

The study of hydration and crystallization processes involving inorganic oxides is often complicated by poor long-range order and the formation of heterogeneous domains or surface layers. In solid-state NMR, H-1-H-1 spin diffusion analyses can provide info ...

2019

High-resolution H-1 NMR of powdered solids by homonuclear dipolar decoupling

David Lyndon Emsley, Federico Maria Paruzzo

The development of homonuclear dipolar decoupling sequences to obtain high-resolution H-1 NMR spectra from solids has recently celebrated its 50th birthday. Over the years, a series of different decoupling schemes have been developed, starting with the pio ...

Academic Press Inc - Elsevier Science2019

New Approaches to NMR Crystallography

Federico Maria Paruzzo

The first full protocol for nuclear magnetic resonance (NMR) crystallography (NMRX) using chemical shifts was developed a decade ago, and it combines experimental isotropic chemical shifts with crystal structure prediction (CSP) and with the calculation of ...

EPFL2019

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

Arthur César Pinon, David Lyndon Emsley, Albert Hofstetter, Federico Maria Paruzzo, Martins Balodis

NMR-based crystallography approaches involving the combination of crystal structure prediction methods, ab initio calculated chemical shifts and solid-state NMR experiments are powerful methods for crystal structure determination of microcrystalline powder ...

2019

Line narrowing in H-1 NMR of powdered organic solids with TOP-CT-MAS experiments at ultra-fast MAS

David Lyndon Emsley, Brennan James Walder, Federico Maria Paruzzo

The residual broadening observed in H-1 spectra of rigid organic solids at natural abundance under 111 kHz magic angle spinning (MAS) is typically a few hundred Hertz. Here we show that refocusable and non-refocusable interactions contribute roughly equall ...

Academic Press Inc - Elsevier Science2019

Refocused linewidths less than 10 Hz in H-1 solid-state NMR

Judith Schlagnitweit, Daniele Mammoli, David Lyndon Emsley, Federico Maria Paruzzo, Gabriele Stevanato

Academic Press Inc - Elsevier Science2018

Chemical shifts in molecular solids by machine learning

Félix Benedito Clément Musil, Michele Ceriotti, Maxime Lagier, David Lyndon Emsley, Sandip De, Albert Hofstetter, Federico Maria Paruzzo

Due to their strong dependence on local atonic environments, NMR chemical shifts are among the most powerful tools for strucutre elucidation of powdered solids or amorphous materials. Unfortunately, using them for structure determination depends on the abi ...

Nature Research2018