ArticleJournal of chemical theory and computation2016
Using MD Simulations To Calculate How Solvents Modulate Solubility.
Article in Journal of chemical theory and computation, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed, 55 citations in OpenAlex.
- Data-Driven Critical Evaluation of the General Solubility Equation.Journal of chemical information and modeling · 2026Article
- Toward the Engineering of Chameleonicity: Quantum Mechanical Prediction for the Octanol/Water Distributions of Large Flexible Triazine Macrocycles.Journal of chemical information and modeling · 2026Article
- Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics Simulations.The journal of physical chemistry. B · 2026Article
- Computer aided greenness by design approach for resolving and quantifying Triamterene and Hydrochlorothiazide in pharmaceutical mixtures employing multiscale dynamics simulations.Scientific reports · 2025Article
- Quantifying Spatially Resolved Hydration Thermodynamics Using Grid Inhomogeneous Solvation Theory [Article v1.0].Living journal of computational molecular science · 2025Article
- Comparative assessment of physics-based in silico methods to calculate relative solubilities.Journal of computer-aided molecular design · 2024Article
- Article
- Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison.Journal of computer-aided molecular design · 2023Article
- Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt-water mixtures.Journal of computer-aided molecular design · 2022Article
- Evaluation of nine condensed-phase force fields of the GROMOS, CHARMM, OPLS, AMBER, and OpenFF families against experimental cross-solvation free energies.Physical chemistry chemical physics : PCCP · 2021Article
- A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies.Journal of chemical information and modeling · 2020Article
- GAFF/IPolQ-Mod+LJ-Fit: Optimized force field parameters for solvation free energy predictions.ADMET & DMPK · 2020Article
- Infinite Dilution Activity Coefficients as Constraints for Force Field Parametrization and Method Development.Journal of chemical theory and computation · 2019Article
- Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning.European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V · 2019Review
- Computational prediction of drug solubility in water-based systems: Qualitative and quantitative approaches used in the current drug discovery and development setting.International journal of pharmaceutics · 2018Review
- Predicting Binding Free Energies: Frontiers and Benchmarks.Annual review of biophysics · 2017Review
- Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database.Journal of chemical and engineering data · 2017Article
- Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field.Journal of computational chemistry · 2016Article
- Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.Journal of computer-aided molecular design · 2016Article
- Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.Journal of computer-aided molecular design · 2016Article
Corrections and comments
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Authors and funding
6 authors at 1 institution in 1 country.
Funding
Abstract
Here, our interest is in predicting solubility in general, and we focus particularly on predicting how the solubility of particular solutes is modulated by the solvent environment. Solubility in general is extremely important, both for theoretical reasons - it provides an important probe of the balance between solute-solute and solute-solvent interactions - and for more practical reasons, such as how to control the solubility of a given solute via modulation of its environment, as in process chemistry and separations. Here, we study how the change of solvent affects the solubility of a given compound. That is, we calculate relative solubilities. We use MD simulations to calculate relative solubility and compare our calculated values with experiment as well as with results from several other methods, SMD and UNIFAC, the latter of which is commonly used in chemical engineering design. We find that straightforward solubility calculations based on molecular simulations using a general small-molecule force field outperform SMD and UNIFAC both in terms of accuracy and coverage of the relevant chemical space.
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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.