Toward high-resolution de novo structure prediction for small proteins
|Title||Toward high-resolution de novo structure prediction for small proteins|
|Publication Type||Journal Article|
|Year of Publication||2005|
|Authors||Bradley, P., Misura K. M. S., & Baker D.|
|Date Published||2005 Sep 16|
|Keywords||Amino Acid Sequence, Chemistry, Physical, Computational Biology, Computer Simulation, Hydrogen Bonding, Models, Molecular, Monte Carlo Method, Physicochemical Phenomena, Primary Publication, Protein Conformation, Protein Folding, Protein Structure, Secondary, Protein Structure, Tertiary, Proteins, Sequence Alignment, Thermodynamics|
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.