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Home: Science: Chemistry: Computational

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Basis Set Exchange (BSE)
Provides a web-based user interface for downloading and uploading Gaussian-type basis sets, including effective core potentials.
https://bse.pnl.gov/bse
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0) Rate It Review It

Centre for Molecular Modeling
Provides several tutorials related to molecular modeling, directory of software and links to databases.
http://cmm.info.nih.gov/modeling/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0) Rate It Review It

Chemical Aid
Periodic table, element information, glossary and tools.
http://www.chemicalaid.com/
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Computational Chemistry and Organic Synthesis
A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
http://www.cmbi.ru.nl/tutorials/cheminf/mopac/comp.html
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0) Rate It Review It

Computational Chemistry Comparison and Benchmark Database
NIST database of small molecules with well established heat of formation, including results from many computational methods, including semiempirical and ab initio with various basis sets.
http://srdata.nist.gov/cccbdb/Default.htm
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0) Rate It Review It

Computational Chemistry List
A resource for computational chemists. Discussions on chemistry software, data, conferences, jobs, quantum chemistry, molecular mechanics, molecular dynamics, QSAR, molecular graphics, molecular modeling, and associated archives
http://www.ccl.net/chemistry/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0) Rate It Review It

MathMol
Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
http://www.nyu.edu/pages/mathmol/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0) Rate It Review It

Molecular Docking Web
Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
http://www.scripps.edu/mb/olson/people/gmm/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0) Rate It Review It

Molecular Modeling for Organic Chemistry
Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic Chemistry. Links to background and supplemental information.
http://www.ch.ic.ac.uk/local/organic/mod/
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QSAR World
Includes brief introductions to concepts in Quantitative Structure Activity Relationship modeling as well as links to relevant literature
http://www.qsarworld.com/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0) Rate It Review It

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