Directory: Top/Science/Chemistry/Computational

Top / Science / Chemistry / Computational /

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/
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Centre for Molecular Modeling
Provides several tutorials related to molecular modeling, directory of software and links to databases.
http://cmm.info.nih.gov/modeling/
Nih.gov ~ Site Info Whois Trace Route RBL Check

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/
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MatHub
Features current and background information about molecular modeling and informatics for chemistry and materials science.
http://www.mathub.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
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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
Nist.gov ~ Site Info Whois Trace Route RBL Check

Molecular Docking Web
Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
http://www.scripps.edu/mb/olson/people/gmm/
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Australian Computational Chemistry Via the Internet Project
A set of web-based teaching modules as well as links to related sites.
http://www.chem.swin.edu.au/
Swin.edu.au ~ Site Info Whois Trace Route RBL Check

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/
Ic.ac.uk ~ Site Info Whois Trace Route RBL Check

QSAR World
Includes brief introductions to concepts in Quantitative Structure Activity Relationship modeling as well as links to relevant literature
http://www.qsarworld.com/
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