SCWRL and MolIDE: computer programs for side-chain conformation prediction and homology modeling

Nat Protoc. 2008;3(12):1832-47. doi: 10.1038/nprot.2008.184.

Abstract

SCWRL and MolIDE are software applications for prediction of protein structures. SCWRL is designed specifically for the task of prediction of side-chain conformations given a fixed backbone usually obtained from an experimental structure determined by X-ray crystallography or NMR. SCWRL is a command-line program that typically runs in a few seconds. MolIDE provides a graphical interface for basic comparative (homology) modeling using SCWRL and other programs. MolIDE takes an input target sequence and uses PSI-BLAST to identify and align templates for comparative modeling of the target. The sequence alignment to any template can be manually modified within a graphical window of the target-template alignment and visualization of the alignment on the template structure. MolIDE builds the model of the target structure on the basis of the template backbone, predicted side-chain conformations with SCWRL and a loop-modeling program for insertion-deletion regions with user-selected sequence segments. SCWRL and MolIDE can be obtained at (http://dunbrack.fccc.edu/Software.php).

Publication types

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

MeSH terms

  • Algorithms
  • Ligands
  • Models, Molecular
  • Protein Structure, Tertiary
  • Proteins / chemistry*
  • Sequence Alignment
  • Sequence Analysis, Protein / methods*
  • Software*
  • Structural Homology, Protein*

Substances

  • Ligands
  • Proteins