Fast procedure for reconstruction of full-atom protein models from reduced representations

J Comput Chem. 2008 Jul 15;29(9):1460-5. doi: 10.1002/jcc.20906.

Abstract

We introduce PULCHRA, a fast and robust method for the reconstruction of full-atom protein models starting from a reduced protein representation. The algorithm is particularly suitable as an intermediate step between coarse-grained model-based structure prediction and applications requiring an all-atom structure, such as molecular dynamics, protein-ligand docking, structure-based function prediction, or assessment of quality of the predicted structure. The accuracy of the method was tested on a set of high-resolution crystallographic structures as well as on a set of low-resolution protein decoys generated by a protein structure prediction algorithm TASSER. The method is implemented as a standalone program that is available for download from http://cssb.biology.gatech.edu/skolnick/files/PULCHRA.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Algorithms*
  • Computer Simulation*
  • Crystallography
  • Models, Biological*
  • Predictive Value of Tests
  • Protein Conformation
  • Proteins / chemistry*
  • Thermodynamics

Substances

  • Proteins