ArticleThe journal of physical chemistry. B2015
Particle and Energy Pair and Triplet Correlations in Liquids and Liquid Mixtures from Experiment and Simulation.
Article in The journal of physical chemistry. B, 2015. 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.
- Fractional Ion Contributions to Mixed Electrolyte Ion Atmospheres from Experimental Thermodynamic Data.The journal of physical chemistry. B · 2026Article
- Probing Contributions to the Volume and Isothermal Compressibility of Globular Proteins Using a Fluctuation Solution Theory Analysis of MD Simulations.The journal of physical chemistry. B · 2025Article
- Temperature Dependence of Hydrotropy.The journal of physical chemistry. B · 2024Article
- Simulated pressure changes in LacI suggest a link between hydration and functional conformational changes.Biophysical chemistry · 2024Article
- Kirkwood-Buff-Derived Force Field for Peptides and Proteins: Philosophy and Development of KBFF20.Journal of chemical theory and computation · 2021Article
- Real Space Triplets in Quantum Condensed Matter: Numerical Experiments Using Path Integrals, Closures, and Hard Spheres.Entropy (Basel, Switzerland) · 2020Article
- Experimental Investigation of Triplet Correlation Approximations for Fluid Water.Fluid phase equilibria · 2018Article
- Simulated pressure denaturation thermodynamics of ubiquitin.Biophysical chemistry · 2017Article
- How Osmolytes Counteract Pressure Denaturation on a Molecular Scale.Chemphyschem : a European journal of chemical physics and physical chemistry · 2017Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
Recent advances in fluctuation solution theory (FST) have provided access to information concerning triplet fluctuations and integrals, in addition to the established pair fluctuations and integrals, for liquids and liquid mixtures using both experimental and simulation data. Here, FST is used to investigate pair and triplet correlations for (i) pure water as provided by experiment and simulation using both polarizable and nonpolarizable water models, (ii) liquid mixtures of methanol and water as provided by experiment and simulation, and (iii) native and denatured states of proteins as provided by simulation. The last application is particularly powerful, as it provides exact equations for the volume, enthalpy, compressibility, thermal expansion, and heat capacity of a single protein form provided by a single simulation. In addition, a discussion of the quality of the integrals obtained from experiment and simulation is provided. The results clearly illustrate that FST can be a powerful tool for the analysis and interpretation of both experimental and simulation data in complex liquid mixtures, including biomolecular systems, and that current simulation protocols can provide reliable values for the pair and triplet correlations and integrals.
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