Publications de Jacob Brian Holmes

Publications associées (5)

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

David Lyndon Emsley, Manuel Cordova, Pinelopi Moutzouri, Daria Torodii, Jacob Brian Holmes

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

A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy

Florian Mathieu Pascal Viscosi, Ruben Rodriguez Madrid, David Lyndon Emsley, Michele Ceriotti, Matthias Linus Kellner, Jacob Brian Holmes, Yuxuan Zhang

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation depends critical ...

AMER CHEMICAL SOC2025

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

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

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

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

David Lyndon Emsley, Manuel Cordova, Pinelopi Moutzouri, Daria Torodii, Jacob Brian Holmes

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

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

David Lyndon Emsley, Daria Torodii, Jacob Brian Holmes

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