ArticleJournal of chemical information and modeling2018
Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges.
Article in Journal of chemical information and modeling, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations.Journal of chemical theory and computation · 2026Article
- The Scaled Hirshfeld Partitioning: Mathematical Development and Information-Theoretic Foundation.Entropy (Basel, Switzerland) · 2026Article
- Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methods.RSC advances · 2026Article
- Leveraging Molecular Mechanics With the uESE Continuum Solvation Model for Efficient Solvation Free Energy Prediction: Impact of Conformation and Extensive Validation.Journal of computational chemistry · 2025Article
- Physics-Based Solubility Prediction for Organic Molecules.Chemical reviews · 2025Review
- ABCG2: A Milestone Charge Model for Accurate Solvation Free Energy Calculation.Journal of chemical theory and computation · 2025Article
- Fine-tuning molecular mechanics force fields to experimental free energy measurements.bioRxiv : the preprint server for biology · 2025Article
- Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state.Journal of computer-aided molecular design · 2023Article
- Calculations of Absolute Solvation Free Energies with Transformato─Application to the FreeSolv Database Using the CGenFF Force Field.Journal of chemical theory and computation · 2023Article
- What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids?Journal of chemical theory and computation · 2023Article
- Identifying Systematic Force Field Errors Using a 3D-RISM Element Counting Correction.Molecules (Basel, Switzerland) · 2023Article
- In Silico Analysis of the Antagonist Effect of Enoxaparin on the ApoE4-Amyloid-Beta (ABiomolecules · 2022Article
- Theoretical investigation complexation characteristics and UV-Vis absorption spectral properties of CdTe QDs with four capping agents.Journal of molecular modeling · 2022Article
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- SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges.Journal of computer-aided molecular design · 2020Article
- Simulating protein-ligand binding with neural network potentials.Chemical science · 2020Article
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6 authors.
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Abstract
Computer simulations of biomolecular systems often use force fields, which are combinations of simple empirical atom-based functions to describe the molecular interactions. Even though polarizable force fields give a more detailed description of intermolecular interactions, nonpolarizable force fields, developed several decades ago, are often still preferred because of their reduced computation cost. Electrostatic interactions play a major role in biomolecular systems and are therein described by atomic point charges. In this work, we address the performance of different atomic charges to reproduce experimental hydration free energies in the FreeSolv database in combination with the GAFF force field. Atomic charges were calculated by two atoms-in-molecules approaches, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS). To account for polarization effects, the charges were derived from the solute's electron density computed with an implicit solvent model, and the energy required to polarize the solute was added to the free energy cycle. The calculated hydration free energies were analyzed with an error model, revealing systematic errors associated with specific functional groups or chemical elements. The best agreement with the experimental data is observed for the AM1-BCC and the MBIS atomic charge methods. The latter includes the solvent polarization and presents a root-mean-square error of 2.0 kcal mol
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