ArticleJournal of the American Chemical Society2023
Chemical Shift-Dependent Interaction Maps in Molecular Solids.
Article in Journal of the American Chemical Society, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
6 citing papers in PubMed.
- Resolving Chemically InequivalentJACS Au · 2026Article
- Quantitative Prediction of Exchangeable Proton Chemical Shifts.Nature communications · 2026Article
- Determination of key functional structures of an amorphous VHL-based SMARCA2 PROTAC.Nature communications · 2025Article
- The interplay of density functional selection and crystal structure for accurate NMR chemical shift predictions.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
- Multitasking Pharmacophores Support Cabotegravir-Based Long-Acting HIV Pre-Exposure Prophylaxis (PrEP).Molecules (Basel, Switzerland) · 2024Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Structure determination of molecular solids through NMR crystallography relies on the generation of a comprehensive set of candidate crystal structures and on the comparison of chemical shifts computed for those candidates with experimental values. Exploring the polymorph landscape of molecular solids requires extensive computational power, which leads to a significant bottleneck in the generation of the set of candidate crystals by crystal structure prediction (CSP) protocols. Here, we use a database of crystal structures with associated chemical shifts to construct three-dimensional interaction maps in molecular crystals directly derived from a molecular structure and its associated set of experimentally measured chemical shifts. We show how the maps obtained can be used to identify structural constraints for accelerating CSP protocols and to evaluate the likelihood of candidate crystal structures without requiring DFT-level chemical shift computations.
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Registered trials
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.