ReviewThe journal of physical chemistry letters2025
Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements.
Review in The journal of physical chemistry letters, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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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
1 citing paper in PubMed.
- Critical Assessment of a Structure-Based Pipeline for Targeting the Long Noncoding RNA MALAT1.Journal of chemical information and modeling · 2026Article
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Authors and funding
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Predicting the binding poses of ligands targeting RNAs is challenging. Here, we propose that using first-principles quantum mechanics/molecular mechanics (QM/MM) simulations, which incorporate automatically polarization effects, can help refine the structural determinants of ligand/RNA complexes in aqueous solution. In fact, recent advances in massively parallel computer architectures (such as exascale machines), combined with the power of machine learning, are greatly expanding the domain of applicability of these types of notoriously expensive simulations. We corroborate this proposal by carrying out a QM/MM-based study on a ligand targeting CAG repeat-RNA, involved in Huntington's disease. The calculations indeed show a clear improvement in the ligand binding properties, and they are consistent with the NMR measurements, also performed here. Thus, this type of approach may be useful for practical applications in the design of ligands targeting RNA in the near future.
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Registered trials
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