Computational spectroscopy, dynamics, and photochemistry of photosensory flavoproteins

Methods Mol Biol. 2014:1146:191-228. doi: 10.1007/978-1-4939-0452-5_10.

Abstract

Extensive interest in photosensory proteins stimulated computational studies of flavins and flavoproteins in the past decade. This review is dedicated to the three central topics of these studies: calculations of flavin UV-visible and IR spectra, simulated dynamics of photoreceptor proteins, and flavin photochemistry. Accordingly, this chapter is divided into three parts; each part describes corresponding computational protocols, summarizes computational results, and discusses the emerging mechanistic picture.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Flavins / chemistry
  • Flavins / metabolism
  • Flavoproteins / chemistry*
  • Flavoproteins / metabolism
  • Kinetics
  • Molecular Docking Simulation
  • Molecular Dynamics Simulation
  • Oxidation-Reduction
  • Photochemistry*
  • Protein Binding
  • Protein Interaction Domains and Motifs
  • Spectrum Analysis* / methods

Substances

  • Flavins
  • Flavoproteins