Publications by Daria Torodii | EPFL Graph Search

Three-Dimensional Atomic-Level Structure of an Amorphous Glucagon-Like Peptide-1 Receptor Agonist

Manuel Cordova, David Lyndon Emsley, Pinelopi Moutzouri, Daria Torodii

Amorphous formulations are increasingly used in the pharmaceutical industry due to their increased solubility, but their structural characterization at atomic-level resolution remains extremely challenging. Here, we characterize the complete atomic-level s ...

American Chemical Society (ACS)2025

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

Observation of 1H-1H J-couplings in fast magic-angle-spinning solid-state NMR spectroscopy

David Lyndon Emsley, Daria Torodii

While 1H-1H J-couplings are the cornerstone of all spectral assignment methods in solution-state NMR, they are yet to be observed in solids. Here we observe 1H-1H J-couplings in plastic crystals of (1S)-(−)-camphor in solid-state NMR at magic angle spinnin ...

Nature Research2024

Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning

Manuel Cordova, David Lyndon Emsley, Pinelopi Moutzouri, Daria Torodii

The recent development of ultra-fast magic-angle spinning (MAS) (>100 kHz) provides new opportunities for structural characterization in solids. Here, we use NMR crystallography to validate the structure of verinurad, a microcrystalline active pharmaceutic ...

2024

Barriers to resolution in 1H NMR of rotating solids

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

The role of 1H solid-state NMR in structure elucidation of solids is becoming more preponderant, particularly as faster magic-angle spinning rates (MAS) become available which improve 1H detected assignment strategies. However, current 1H spectral resoluti ...

Academic Press Inc - Elsevier Science2023

Two-dimensional Pure Isotropic Proton Solid State NMR

Manuel Cordova, David Lyndon Emsley, 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

Pure Isotropic Proton NMR Spectra in Solids using Deep Learning

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

The resolution of proton solid-state NMR spectra is usually limited by broadening arising from dipolar interactions between spins. Magic-angle spinning alleviates this broadening by inducing coherent averaging. However, even the highest spinning rates expe ...

Wiley-VCH Verlag GmbH2023

Pure Isotropic Proton Solid State NMR

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

Resolution in proton solid state magic angle sample spinning (MAS) NMR is limited by the intrinsically imperfect nature of coherent averaging induced by either MAS or multiple pulse sequence methods. Here, we suggest that instead of optimizing and perfecti ...

2021