Protein Solvent Shell Structure Provides Rapid Analysis of Hydration Dynamics.

ABSTRACT: The solvation layer surrounding a protein is clearly an intrinsic part of protein structure-dynamics-function, and our understanding of how the hydration dynamics influences protein function is emerging. We have recently reported simulations indicating a correlation between regional hydration dynamics and the structure of the solvation layer around different regions of the enzyme Candida antarctica lipase B, wherein the radial distribution function (RDF) was used to calculate the pairwise entropy, providing a link between dynamics (diffusion) and thermodynamics (excess entropy) known as Rosenfeld scaling. Regions with higher RDF values/peaks in the hydration layer (the first peak, within 6 Å of the protein surface) have faster diffusion in the hydration layer. The finding thus hinted at a

SUBMITTER: Dahanayake JN 

PROVIDER: S-EPMC8108405 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature