A coarse-grained approach to protein design: learning from design to understand folding

PLoS One. 2011;6(7):e20853. doi: 10.1371/journal.pone.0020853. Epub 2011 Jul 1.

Abstract

Computational studies have given a great contribution in building our current understanding of the complex behavior of protein molecules; nevertheless, a complete characterization of their free energy landscape still represents a major challenge. Here, we introduce a new coarse-grained approach that allows for an extensive sampling of the conformational space of a large number of sequences. We explicitly discuss its application in protein design, and by studying four representative proteins, we show that the method generates sequences with a relatively smooth free energy surface directed towards the target structures.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Databases, Protein
  • Hydrophobic and Hydrophilic Interactions
  • Models, Molecular*
  • Peptides / chemistry
  • Protein Conformation
  • Protein Engineering / methods*
  • Protein Folding*
  • Proteins / chemistry*
  • Proteins / genetics*
  • Solvents / chemistry
  • Thermodynamics

Substances

  • Peptides
  • Proteins
  • Solvents