Incorporation of flexibility into rigid-body docking: applications in rounds 3-5 of CAPRI.
We have submitted models for all 9 targets in Rounds 3-5 of CAPRI and have predicted at least 30% of the correct contacts for 4 of the targets and at least 10% of the correct contacts for another 4 targets. We have employed a variety of techniques but have had the greatest success by combining established rigid-body docking with a variety of initial conformations generated by molecular dynamics.
Smith
Graham R
GR
Biomolecular Modelling Laboratory, Cancer Research U.K. London Research Institute, Lincoln's Inn Fields Laboratories, London, United Kingdom.
Fitzjohn
Paul W
PW
Page
Christopher S
CS
Bates
Paul A
PA
D000465:Algorithms; D019295:Computational Biology / Q000379:methods*; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D030562:Databases, Protein; D019281:Dimerization; D020407:Internet; D046911:Macromolecular Substances; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D009154:Mutation; D011487:Protein Conformation; D017510:Protein Folding; D025941:Protein Interaction Mapping / Q000379:methods*; D017434:Protein Structure, Tertiary; D040901:Proteomics / Q000379:methods*; D015203:Reproducibility of Results; D012984:Software; D055672:Static Electricity; D040681:Structural Homology, Protein
D046911:Macromolecular Substances