Computing infrared spectra of proteins using the exciton model.

ABSTRACT: The ability to compute from first principles the infrared spectrum of a protein in solution phase representing a biological system would provide a useful connection to atomistic models of protein structure and dynamics. Indeed, such calculations are a vital complement to 2DIR experimental measurements, allowing the observed signals to be interpreted in terms of detailed structural and dynamical information. In this article, we have studied nine structurally and spectroscopically well-characterized proteins, representing a range of structural types. We have simulated the equilibrium conformational dynamics in an explicit point charge water model. Using the resulting trajectories based on MD simulations, we have computed the one and two dimensional infrared spectra in the Amide I region, usi

SUBMITTER: Husseini FS 

PROVIDER: S-EPMC5434914 | biostudies-literature | 2017 Jun

REPOSITORIES: biostudies-literature