ArticleJournal of the American Chemical Society2022
Article in Journal of the American Chemical Society, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
What it found
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Who cites it
16 citing papers in PubMed.
- Accessible hybrid DFT-quality NMR crystallographyChemical science · 2026Article
- Quantitative Prediction of Exchangeable Proton Chemical Shifts.Nature communications · 2026Article
- From polymorphs to cocrystals and salts: successfully predicting axitinib's challenging crystal forms.Chemical science · 2025Article
- Determination of key functional structures of an amorphous VHL-based SMARCA2 PROTAC.Nature communications · 2025Article
- Spiers Memorial Lecture: NMR crystallography.Faraday discussions · 2025Article
- Uniform chi-squared model probabilities in NMR crystallography.Faraday discussions · 2025Article
- The interplay of density functional selection and crystal structure for accurate NMR chemical shift predictions.Faraday discussions · 2025Article
- Uncovering the Elusive Structures and Mechanisms of Prevalent Antidepressants.Advanced therapeutics · 2024Article
- 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
- An unusual ionic cocrystal of ponatinib hydrochloride: characterization by single-crystal X-ray diffraction and ultra-high field NMR spectroscopy.CrystEngComm · 2024Article
- Unraveling the Structure of Meclizine Dihydrochloride with MicroED.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
- Unveiling the topology of partially disordered micro-crystalline nitro-perylenediimide with X-aggregate stacking: an integrated approach.Chemical science · 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
- A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids.The journal of physical chemistry. C, Nanomaterials and interfaces · 2022Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Determination of the three-dimensional atomic-level structure of powdered solids is one of the key goals in current chemistry. Solid-state NMR chemical shifts can be used to solve this problem, but they are limited by the high computational cost associated with crystal structure prediction methods and density functional theory chemical shift calculations. Here, we successfully determine the crystal structures of ampicillin, piroxicam, cocaine, and two polymorphs of the drug molecule AZD8329 using on-the-fly generated machine-learned isotropic chemical shifts to directly guide a Monte Carlo-based structure determination process starting from a random gas-phase conformation.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.