ArticleChemical science2024
A general graph neural network based implicit solvation model for organic molecules in water.
Article in Chemical science, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 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
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Who cites it
11 citing papers in PubMed.
- Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.Journal of chemical theory and computation · 2026Article
- Fine-Tuning Directional Message Passing Neural Networks: Predicting Properties of Conjugated Organic Polymers with High Accuracy.Polymers · 2026Article
- Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.ArXiv · 2026Article
- Binding Free Energies without Alchemy.ArXiv · 2026Article
- NMR and DFT Studies on Solvation Phenomena in Bioorganic Molecules, Natural Products and Model Compounds: Current and Future Perspectives for Atomic-Level Structures and Mechanistic Catalytic Reactions.Molecules (Basel, Switzerland) · 2026Article
- Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments.Journal of chemical information and modeling · 2025Article
- Refining EI-MS library search results through atomic-level insights.Communications chemistry · 2025Article
- Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic Molecules.Journal of chemical theory and computation · 2025Article
- Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model.Journal of the American Chemical Society · 2025Article
- Neural Network Potential with Multiresolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution.Journal of the American Chemical Society · 2025Article
- Scaling Graph Neural Networks to Large Proteins.Journal of chemical theory and computation · 2025Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The dynamical behavior of small molecules in their environment can be studied with classical molecular dynamics (MD) simulations to gain deeper insight on an atomic level and thus complement and rationalize the interpretation of experimental findings. Such approaches are of great value in various areas of research,
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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.