ArticleJournal of physics. Condensed matter : an Institute of Physics journal2016
Small molecule hydration energy and entropy from 3D-RISM.
Article in Journal of physics. Condensed matter : an Institute of Physics journal, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Human Serum Albumin: 3D Insight on Protein Hydration.International journal of molecular sciences · 2025Article
- Solvent-Controlled Separation of Integratively Self-Sorted PdAngewandte Chemie (International ed. in English) · 2025Article
- The Three-Dimensional Reference Interaction Site Model Approach as a Promising Tool for Studying Hydrated Viruses and Their Complexes with Ligands.International journal of molecular sciences · 2024Review
- Identifying Systematic Force Field Errors Using a 3D-RISM Element Counting Correction.Molecules (Basel, Switzerland) · 2023Article
- Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model.Physical chemistry chemical physics : PCCP · 2022Article
- An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targets.Journal of computer-aided molecular design · 2020Article
- Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent.Journal of computer-aided molecular design · 2019Article
- Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds.Journal of computer-aided molecular design · 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
- A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site.PloS one · 2019Article
- How Water's Properties Are Encoded in Its Molecular Structure and Energies.Chemical reviews · 2017Article
- SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.Journal of computer-aided molecular design · 2016Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
Implicit solvent models offer an attractive way to estimate the effects of a solvent environment on the properties of small or large solutes without the complications of explicit simulations. One common test of accuracy is to compute the free energy of transfer from gas to liquid for a variety of small molecules, since many of these values have been measured. Studies of the temperature dependence of these values (i.e. solvation enthalpies and entropies) can provide additional insights into the performance of implicit solvent models. Here, we show how to compute temperature derivatives of hydration free energies for the 3D-RISM integral equation approach. We have computed hydration free energies of 1123 small drug-like molecules (both neutral and charged). Temperature derivatives were also used to calculate hydration energies and entropies of 74 of these molecules (both neutral and charged) for which experimental data is available. While direct results have rather poor agreement with experiment, we have found that several previously proposed linear hydration free energy correction schemes give good agreement with experiment. These corrections also provide good agreement for hydration energies and entropies though simple extensions are required in some cases.
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