MCM logo Molecular and Cellular Modeling
HITS gGmbH (formerly EML Research gGmbH), Heidelberg
  Protein-protein docking guided by biochemical data
 
   
A protocol for computational modeling of protein-protein association and protein-protein structure prediction is under development. The method consists of Rigid Body docking and Flexible Refinement stages. In Rigid Body docking, Brownian Dynamics based sampling is used as implemented in SDA program. Available biochemical data is incorporated in the sampling stage. Selected encounter complexes are refined using Molecular Dynamics with implicit solvent model NPSA.


  SDA
  NPSA


 
     
 
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