ArticleJournal of chemical theory and computation2016
Enthalpic and Entropic Contributions to Hydrophobicity.
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 33 papers.
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Who cites it
33 citing papers in PubMed.
- Structure of Water in the First Hydration Shell of the Highly Hydrophobic Anthracene.The journal of physical chemistry. A · 2026Article
- NNP/CG-MM: Embedding of All-Atom Neural Network Potentials into a Coarse-Grained Molecular Mechanics Environment.Journal of chemical theory and computation · 2026Article
- Computational Characterization of the Role of LEM2/LaminA Interactions on the Stability of BAF-Dimer Using Molecular Simulations.Proteins · 2026Article
- Improved albumin binding properties of Isoguvacine upon esterification as characterized by biophysical and computational tools.Scientific reports · 2025Article
- Thermodynamics of Water Displacement from Binding Sites and its Contributions to Supramolecular and Biomolecular Affinity.Angewandte Chemie (International ed. in English) · 2025Article
- Introducing the PARCH Scale for Quantifying the Hydropathy of Nucleic Acids and Nucleic Acid-Protein Complexes.Langmuir : the ACS journal of surfaces and colloids · 2025Article
- The Mechanical Glass Transition Temperature Affords a Fundamental Quality Control in Condensed Gels for Innovative Application in Functional Foods and Nutraceuticals.Foods (Basel, Switzerland) · 2025Review
- Microphase separation produces interfacial environment within diblock biomolecular condensates.eLife · 2025Article
- Context Dependency of Hydrophobicity in Intrinsically Disordered Proteins: Insights from a New Dewetting Free Energy-Based Hydrophobicity Scale.The journal of physical chemistry. B · 2025Article
- An Affordable Topography-Based Protocol for Assigning a Residue's Character on a Hydropathy (PARCH) Scale.Journal of chemical theory and computation · 2024Article
- PEP-Patch: Electrostatics in Protein-Protein Recognition, Specificity, and Antibody Developability.Journal of chemical information and modeling · 2023Article
- Water-soluble Self-assembled {PdAngewandte Chemie (International ed. in English) · 2023Article
- Total free energy analysis of fully hydrated proteins.Proteins · 2023Article
- Prediction of molecular interactions and physicochemical properties relevant for vasopressin V2 receptor antagonism.Journal of molecular modeling · 2022Article
- Target SARS-CoV-2: theoretical exploration on clinical suitability of certain drugs.Journal of biomolecular structure & dynamics · 2022Article
- Comparison of hydrophobicity scales for predicting biophysical properties of antibodies.Frontiers in molecular biosciences · 2022Article
- Differential Regulation of Bilastine Affinity for Human Histamine HInternational journal of molecular sciences · 2021Article
- Conformational Ensembles of Antibodies Determine Their Hydrophobicity.Biophysical journal · 2021Article
- Computational and theoretical exploration for clinical suitability of Remdesivir drug to SARS-CoV-2.European journal of pharmacology · 2021Review
- Selective Affimers Recognise the BCL-2 Family Proteins BCL-xChembiochem : a European journal of chemical biology · 2021Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Hydrophobic hydration plays a key role in a vast variety of biological processes, ranging from the formation of cells to protein folding and ligand binding. Hydrophobicity scales simplify the complex process of hydration by assigning a value describing the averaged hydrophobic character to each amino acid. Previously published scales were not able to calculate the enthalpic and entropic contributions to the hydrophobicity directly. We present a new method, based on Molecular Dynamics simulations and Grid Inhomogeneous Solvation Theory, that calculates hydrophobicity from enthalpic and entropic contributions. Instead of deriving these quantities from the temperature dependence of the free energy of hydration or as residual of the free energy and the enthalpy, we directly obtain these values from the phase space occupied by water molecules. Additionally, our method is able to identify regions with specific enthalpic and entropic properties, allowing to identify so-called "unhappy water" molecules, which are characterized by weak enthalpic interactions and unfavorable entropic constraints.
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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.