..................... * ()

  • CCS
  • PIC MCU
  • DataBases
  • Soft
  • PHYSGR -
  • prikol'
  • .............................
    ...........
    * Delphi-small [2,57 MB]

    * Small djvu- viewer [1,6 MB]

    * miranda 0.3.3.1 [0.7 MB]

    -----------------------------

    ............................
    sciDAVis - free analog of Microcal ORIGIN!!! ............................

    -=-=- - - - - - - - - - - - - - - - - - -

    ___R稪 R-<c-


    , -
     
    Whisperings Solo Piano Radio
     

    :)
    ͳ    !
    !
    <img src="http://www.bioorganica.org.ua/no_ru_234x60_red.gif"
    alt="ͳ !" border="0">


    MyCounter -

    rp5.ua

     
    .

    . ..

     
    : Comments/questions/suggestions

    PhysChemDatabases

    NAME LINK DESCRIPTION
    Models360 http://www.chemeddl.org/resources/models360/models.php a collection of interactive, 3D models of chemical compunds with pre-calculated properties (orbitals, NBO charges, ...)
    MolCalc http://dgu.ki.ku.dk/molcalc/editor web interface that allows anyone to build (small) molecules and estimate molecular properties such as molecular structure, heats of formation, vibrational frequencies and vibrational modes, and molecular orbitals and orbital energies in a matter of seconds or minutes - depending on the size.
    Links: Software for Atomic Scale Education & Research http://asdn.net/asdn/links/software.shtml Great collection of Links to Software for Atomic Scale Education & Research
    Protein Data Bank (PDB) www.pdb.org The PDB archive contains information about experimentally-determined structures of proteins, nucleic acids, and complex assemblies. As a member of the wwPDB, the RCSB PDB curates and annotates PDB data according to agreed upon standards.
    Nucleic Acid Database (NDB) ndbserver.rutgers.edu a repository of three-dimensional structural information about nucleic acids
    EMSL Basis Set Exchange https://bse.pnl.gov/bse/portal Provides a Web-accessible environment where researchers can only download basis sets in their required format and browse the data, contribute new basis sets
    Citation: DOI: 10.1021/ci600510j (Basis Set Exchange: A Community Database for Computational Sciences // J. Chem. Inf. Model., 2007, 47 (3), pp 10451052)
    Benchmark Energy & Geometry Database www.begdb.com The Benchmark Energy & Geometry Database (BEGDB) collects results of highly accurate QM calculations of molecular structures, energies and properties. These data can serve as benchmarks for testing and parameterization of other computational methods.
    PubChem pubchem.ncbi.nlm.nih.gov Great Chemical structure search and BioActivity analysis
    ChemSpider www.chemspider.com A Database of Chemical Structures and Property Predictions
    Drug bank www.drugbank.ca Unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information.
    UniProt www.uniprot.org The mission of UniProt is to provide the scientific community with a comprehensive, high-quality and freely accessible resource of protein sequence and functional information.
    GMTKN24 and GMTKN30 toc.uni-muenster.de/GMTKN/GMTKNmain.html Databases for general main group thermochemistry, kinetics, and non-covalent interactions
    SuperLigands bioinf-tomcat.charite.de/superligands/ encyclopedia dedicated to a ligand oriented view of the protein structural space.
    The database contains small molecule structures occurring as ligands in the Protein Data Bank.
    The Kanji Foundry Press Illustrated Companion to Pharmacology www.thekanjifoundrypress.com A dictionary of pharmacology with illustrations.
    CCCBDB scaling factors cccbdb.nist.gov/vibscalejust.asp Precomputed vibrational scaling factors
    SDBS Spectral Database riodb01.ibase.aist.go.jp/sdbs/cgi-bin/cre_index.cgi?lang=eng Spectral Database for Organic Compounds SDBS
    Cheminformatics Tools: QSAR Tools teqip.jdvu.ac.in/QSAR_Tools Free Cheminformatics (QSAR) tools from Drug Theoretics Laboratory, Jadavpur University, India

    * English translation of the chinese web-site on quantum chemistry
    * Molecule of the Month Archive PDB
    * OLN JSDraw - A Javascript Chemical Structure Editor/Viewer(see also here)
    * MarvinSketch is an advanced, Java based chemical editor for drawing chemical structures, queries and reactions.
    * CFOUR - Coupled-Cluster techniques for Computational Chemistry, a program package for performing high-level quantum chemical calculations based on Moller-Plesset (MP) perturbation theory and the coupled-cluster approximation (CC).

    * Linux -

    * Troubleshooting Gaussian calculations - VERY useful link!
    * http://www.sciencedirect.com/science/article/pii/S2210271X14002400 (Computational and Theoretical Chemistry, 2014, DOI: 10.1016/j.comptc.2014.05.010)