De novo prediction of the structures of M. tuberculosis membrane proteins

J Am Chem Soc. 2008 Apr 23;130(16):5384-5. doi: 10.1021/ja710213p. Epub 2008 Apr 2.

Abstract

The structures of four integral membrane proteins from the Mycobacterium tuberculosis (TB) gene, Rv2433c, Rv1861, Rv1616, and Rv3069, have been de novo predicted by combining a generalized Born implicit solvent/membrane model with replica exchange molecular dynamics simulations to sample the conformational space of each protein.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Algorithms
  • Amino Acid Motifs
  • Computational Biology*
  • Computer Simulation*
  • Magnetic Resonance Spectroscopy
  • Membrane Proteins / chemistry*
  • Mycobacterium tuberculosis / chemistry*
  • Protein Binding
  • Protein Conformation
  • Thermodynamics

Substances

  • Membrane Proteins