ArticleJournal of chemical theory and computation2024
Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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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
3 citing papers in PubMed.
- Deep learning of tautomer stability from crystallographic proton positions.Chemical science · 2026Article
- Efficient Multistate Free-Energy Calculations with QM/MM Accuracy Using Replica-Exchange Enveloping Distribution Sampling.The journal of physical chemistry. B · 2025Article
- Fast and Accurate Prediction of Tautomer Ratios in Aqueous Solution via a Siamese Neural Network.Journal of chemical theory and computation · 2025Article
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Authors and funding
3 authors.
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Abstract
The majority of drug-like molecules contain at least one ionizable group, and many common drug scaffolds are subject to tautomeric equilibria. Thus, these compounds are found in a mixture of protonation and/or tautomeric states at physiological pH. Intrinsically, standard classical molecular dynamics (MD) simulations cannot describe such equilibria between states, which negatively impacts the prediction of key molecular properties
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Registered trials
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