ArticleNature communications2021
Structure determination of an amorphous drug through large-scale NMR predictions.
Article in Nature communications, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed.
- In Silicon Deciphering Atomic-Scale Structural Units in Peptide Glass.Angewandte Chemie (International ed. in English) · 2026Article
- Quantitative Prediction of Exchangeable Proton Chemical Shifts.Nature communications · 2026Article
- Rapid Assignment of Chemical Shifts From Crystal Structures in Solid-State NMR.Angewandte Chemie (International ed. in English) · 2026Article
- Determination of key functional structures of an amorphous VHL-based SMARCA2 PROTAC.Nature communications · 2025Article
- 3D conformation and crystal interaction insights into drug development challenges for HCV drug analogues via molecular simulations.Communications chemistry · 2025Article
- Systematic Evaluation of Polarizing Agents for Dynamic Nuclear Polarization Enhanced NMR.Angewandte Chemie (International ed. in English) · 2025Article
- Machine learning ofScientific reports · 2025Article
- The fellowship of the Grignard: 21st century computational tools for hundred-year-old chemistry.Chemical science · 2025Review
- Crystalline Liquiritigenin and Liquiritin: Structural Characterization, Molecular Docking Studies, and Anti-Amyloid-β Evaluation inACS omega · 2025Article
- Spiers Memorial Lecture: NMR crystallography.Faraday discussions · 2025Article
- Polymorph Identification for Flexible Molecules: Linear Regression Analysis of Experimental and Calculated Solution- and Solid-State NMR Data.The journal of physical chemistry. A · 2024Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
- Atomic-level structure determination of amorphous molecular solids by NMR.Nature communications · 2023Article
- Chemical Shift-Dependent Interaction Maps in Molecular Solids.Journal of the American Chemical Society · 2023Article
- Dynamic Nuclear Polarization of Inorganic Halide Perovskites.The journal of physical chemistry. C, Nanomaterials and interfaces · 2023Article
- A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids.The journal of physical chemistry. C, Nanomaterials and interfaces · 2022Article
- Tools shaping drug discovery and development.Biophysics reviews · 2022Review
- Combining X-ray and NMR Crystallography to Explore the Crystallographic Disorder in Salbutamol Oxalate.Crystal growth & design · 2022Article
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Authors and funding
13 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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 resonance (NMR) is among the most popular methods to characterize amorphous materials, and molecular dynamics (MD) simulations can help describe the structure of disordered materials. However, directly relating MD to NMR experiments in molecular solids has been out of reach until now because of the large size of these simulations. Here, using a machine learning model of chemical shifts, we determine the atomic-level structure of the hydrated amorphous drug AZD5718 by combining dynamic nuclear polarization-enhanced solid-state NMR experiments with predicted chemical shifts for MD simulations of large systems. From these amorphous structures we then identify H-bonding motifs and relate them to local intermolecular complex formation energies.
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