Toward high-resolution de novo structure prediction for small proteins

Science. 2005 Sep 16;309(5742):1868-71. doi: 10.1126/science.1113801.

Abstract

The prediction of protein structure from amino acid sequence is a grand challenge of computational molecular biology. By using a combination of improved low- and high-resolution conformational sampling methods, improved atomically detailed potential functions that capture the jigsaw puzzle-like packing of protein cores, and high-performance computing, high-resolution structure prediction (<1.5 angstroms) can be achieved for small protein domains (<85 residues). The primary bottleneck to consistent high-resolution prediction appears to be conformational sampling.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amino Acid Sequence
  • Chemical Phenomena
  • Chemistry, Physical
  • Computational Biology*
  • Computer Simulation
  • Hydrogen Bonding
  • Models, Molecular
  • Monte Carlo Method
  • Protein Conformation*
  • Protein Folding
  • Protein Structure, Secondary
  • Protein Structure, Tertiary
  • Proteins / chemistry*
  • Sequence Alignment
  • Thermodynamics

Substances

  • Proteins