Useful Databases for Computational Chemistry Research:


  • Protein Data Bank (PDB)
  • Nucleic Acids Database(NDB)
  • Cambridge Structure Database (CSD)
  • Inorganic Crystal Structure Database
  • American Mineralogist Crystal Structure Database
  • EMSL Basis Set Exchange
  • Computational Chemistry Comparison and Benchmark DataBase
  • Quantum Chemistry Literature DataBase (QCLDB)
  • Photochemisty/Photobiology Database
  • CATH: Protein Structure Classification
  • SCOP: Structural Classification of Proteins
  • Periodic Table of The Elements (WebElements)
  • Molecular Modeling DataBase
  • Leiden Atomic and Molecular Database
  • Library of 3-D Molecular Structures
  • The Cologne Database for Molecular Spectroscopy (CDMS)
  • Database of Macromolecular Movements
  • Database of Simulated Molecular Motions (DSMM)
  • Molecular database without transition elements
  • Molecular INTeraction database (MINT)