ReviewBiophysical chemistry2020
Using quantum chemistry to estimate chemical shifts in biomolecules.
Review in Biophysical chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 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.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
7 citing papers in PubMed.
- Article
- Predicting Ti-49 NMR Chemical Shift With New NMR-DKH Basis Set.Journal of computational chemistry · 2025Article
- Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields [Article v1.0].Living journal of computational molecular science · 2025Article
- Selective [9-Chembiochem : a European journal of chemical biology · 2025Article
- Predicted and Experimental NMR Chemical Shifts at Variable Temperatures: The Effect of Protein Conformational Dynamics.The journal of physical chemistry letters · 2024Review
- Computational models in the service of X-ray and cryo-electron microscopy structure determination.Proteins · 2021Article
- Developments in solution-state NMR yield broader and deeper views of the dynamic ensembles of nucleic acids.Current opinion in structural biology · 2021Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
1 author.
Funding
Abstract
An automated fragmentation quantum mechanics/molecular mechanics approach (AFNMR) has shown promising results in chemical shift calculations for biomolecules. Sample results for ubiquitin, and an RNA hairpin and helix are presented, and used to recent directions in quantum calculations. Trends in chemical shift are stable with regards to change in density functional or basis sets, and the use of the small "pcSseg-0" basis, which was optimized for chemical shift prediction [1], opens the way to more extensive conformational averaging, which can often be necessary, even for fairly well-defined structures.
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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.