title: Particle and Energy Pair and Triplet Correlations in Liquids and Liquid Mixtures from Experiment and Simulation.
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.
authors.affiliation: Department of Chemistry, Kansas State University, 213 CBC Building, Manhattan, Kansas 66506, United States.
authors.forename: Elizabeth A
authors.initials: EA
authors.lastname: Ploetz
authors.affiliation: Department of Chemistry, Kansas State University, 213 CBC Building, Manhattan, Kansas 66506, United States.
authors.forename: Paul E
authors.initials: PE
authors.lastname: Smith
mesh_terms: D003198:Computer Simulation; D000432:Methanol / Q000737:chemistry*; D008956:Models, Chemical; D011487:Protein Conformation; D011489:Protein Denaturation; D011498:Protein Precursors; D013816:Thermodynamics; D025801:Ubiquitin / Q000737:chemistry*; D014759:Viral Envelope Proteins; D014867:Water / Q000737:chemistry*
chemical_list: D011498:Protein Precursors; D025801:Ubiquitin; D014759:Viral Envelope Proteins; C101581:preS (120-145) peptide; D014867:Water; D000432:Methanol