Structural features of interfacial water predict the hydrophobicity of chemically heterogeneous surfaces.

ABSTRACT: The hydrophobicity of an interface determines the magnitude of hydrophobic interactions that drive numerous biological and industrial processes. Chemically heterogeneous interfaces are abundant in these contexts; examples include the surfaces of proteins, functionalized nanomaterials, and polymeric materials. While the hydrophobicity of nonpolar solutes can be predicted and related to the structure of interfacial water molecules, predicting the hydrophobicity of chemically heterogeneous interfaces remains a challenge because of the complex, non-additive contributions to hydrophobicity that depend on the chemical identity and nanoscale spatial arrangements of polar and nonpolar groups. In this work, we utilize atomistic molecular dynamics simulations in conjunction with enhanced sampling an

SUBMITTER: Dallin BC 

PROVIDER: S-EPMC9891380 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature