ArticleJournal of chemical theory and computation2021
Per|Mut: Spatially Resolved Hydration Entropies from Atomistic Simulations.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Quantifying Spatially Resolved Hydration Thermodynamics Using Grid Inhomogeneous Solvation Theory [Article v1.0].Living journal of computational molecular science · 2025Article
- Interfacial water confers transcription factors with dinucleotide specificity.Nature structural & molecular biology · 2025Article
- Free Energy Density of a Fluid and Its Role in Solvation and Binding.Journal of chemical theory and computation · 2024Article
- Why Solvent Response Contributions to Solvation Free Energies Are Compatible with Ben-Naim's Theorem.Journal of chemical theory and computation · 2023Article
- Article
- Spatial Layouts of Low-Entropy Hydration Shells Guide Protein Binding.Global challenges (Hoboken, NJ) · 2023Article
- Total free energy analysis of fully hydrated proteins.Proteins · 2023Article
- Spatially Resolved Hydration Thermodynamics in Biomolecular Systems.The journal of physical chemistry. B · 2022Review
- Spatially resolved free-energy contributions of native fold and molten-globule-like Crambin.Biophysical journal · 2021Article
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The hydrophobic effect is essential for many biophysical phenomena and processes. It is governed by a fine-tuned balance between enthalpy and entropy contributions from the hydration shell. Whereas enthalpies can in principle be calculated from an atomistic simulation trajectory, calculating solvation entropies by sampling the extremely large configuration space is challenging and often impossible. Furthermore, to qualitatively understand how the balance is affected by individual side chains, chemical groups, or the protein topology, a local description of the hydration entropy is required. In this study, we present and assess the new method "Per|Mut", which uses a permutation reduction to alleviate the sampling problem by a factor of
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Registered trials
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