Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules

摘要: Reference interaction site model (RISM) has recently become a popular approach in the study of thermodynamical and structural properties solvent around macromolecules. On other hand, it was widely suggested that there exists water density depletion large hydrophobic solutes (>1 nm), this may pose great challenge to RISM theory. In paper, we develop new analytical theory, Interaction Site Model with Hydrophobicity induced Inhomogeneity (RISM-HI), compute radial distribution function (RDF) solute as well its mixture polyatomic organic solvents. To achieve this, have explicitly considered inhomogeneity at solute-solvent interface using framework Yvon-Born-Green hierarchy, theory is used obtain pair correlation. order efficiently solve relevant equations while maintaining reasonable accuracy, also developed closure called D2 closure. With RDFs particle different water-acetonitrile mixtures could be computed, which agree results molecular dynamics simulations. Furthermore, show our RISM-HI can solvation free energy wide range hydrophobicity various accuracy. We anticipate applied thermodynamic for solute.