Publications de Federico Maria Paruzzo

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

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

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

David Lyndon Emsley, Michele Ceriotti, Albert Hofstetter, Manuel Cordova, 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

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

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

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

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, Gabriele Stevanato, Pinelopi Moutzouri, Federico Maria Paruzzo, 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

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

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, Federico Maria Paruzzo, Jayasubba Reddy Yarava, 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

David Lyndon Emsley, Arthur César Pinon, 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