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Molecular geometry

Total surface comparison
  • NeedleHaystack: Algorithm, Implementation, Web-server for the fast superposition of molecular 3D-structures.
  • Algorithm, C-Implementation, web-server for the fast algebraic computation of water accessible surfaces of molecules and the surface connection graph.
  • Software for the automatic generation of PDB derivates: Protein complexes, Protein monomers, Protein chains, Protein interfaces, Protein surfaces
  • Algorithm, impelementation, web-interface of the automatic computation of Total surface comparison images.
  • Local structure similarity graphs: A tool to detect relation between proteins. Automatic generation.
  • User friendly (web-server-based) implementation of database (PDB derivates) virtual screening.
  • 3DS: GNU-C programming library and main programs for efficient computational geometry for molecular data.
  • Moltools: Infrastructure for geometry-based drug-design and modeling.