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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 1045–1052) |
| 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 |
Äîïîëíèòåëüíî
* English translation of the chinese web-site on quantum chemistry* Molecule of the Month Archive íà 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 ïî-ðóññêè
* 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)