Databases

By: Wavefunction  09-12-2011


Databases  
       
 
       
    The Spartan Spectra and Properties Database (SSPD) is a collection of infrared and proton and 13C NMR spectra, atomic and molecular properties, QSAR descriptors and thermodynamic properties. Comprising ~75,000 molecules with molecular weights up to 500 amu. SSPD entries have been obtained using the EDF2/6-31G* density functional model based on the lowest-energy conformation from the T1 thermochemical recipe. On-the-fly calculation of a variety of graphical surfaces and property maps are available. SSPD is accessed from Spartan'10 by substructure, name or formula or by best match to an experimental infrared spectrum.
       
 
       
    Spartan Molecular Database (SMD), a collection of over 150,000 calculated structures and associated properties of molecules, each obtained from as many as ten different theoretical models (Hartree-Fock models with 3-21G*, 6-31G* and 6-311+G** basis sets, B3LYP and MP2 models with the 6-31G* and 6-311+G** basis sets, the EDF1 model with the 6-31G* basis set, the G3(MP2) model and the T1 model)2, as well as a collection of approximately 1,200 small molecules bound to proteins and nucleotides from the PDB. New to the SMD is the Spartan Infrared Database (SIRD), a collection of approximately 40,000 organic molecules, the infrared spectra of which have been obtained from the EDF2/6-31G* model2 and which may be searched by matching to an input (experimental) spectrum.  Current Spartan licenses include access to a subset of the SMD.  Customers that purchase maintenance are provided with the full SMD database on DVD ROM.  Licensing and additional information.
       
  Protein Data Bank
       
    The Protein Data Bank (PDB) is maintained by the non-profit Research Consortium for Structural Bioinformatics (RCSB) and is maintained through the Department of Chemistry at Rutgers University. The PDB is a fabulous resource for biological macromolecules. While Wavefunction software, with its strong roots in quantum mechanics, tends to focus on small molecules (drug-size and smaller), the PDB provides an excellent source of information on small molecule interaction with large molecules.Beginning with the release of Trident and Spartan'06 for Windows, Wavefunction software can query the Protein Data Bank via PDB ID query (provided your machine is on-line) and can seamlessly retrieve Protein Data Bank files for visualization and analysis. For more information, visit .
       
  Cambridge Crystallographic Data Center (CCDC)
       
   
       


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