Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations.

ABSTRACT: In this molecular dynamics simulation study, we analyze intermolecular vibrations in the hydration shell of a solvated enyzme, the membrane type 1-matrix metalloproteinase, with high spatial resolution. Our approach allows us to characterize vibrational signatures of the local hydrogen bond network, the translational mobility of water molecules, as well as the molecular entropy, in specific local environments. Our study demonstrates the heterogeneity of water properties within the hydration shell of a complex biomolecule. We define a classification scheme based on the vibrational density of states that allows us to distinguish separate classes of hydration water species and facilitates the description of hydration water properties at distinct hydration sites. The results demonstrate that n

SUBMITTER: Pattni V 

PROVIDER: S-EPMC5607456 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature