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Computational Chemistry List - http://www.ccl.net/chemistry/
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 |
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Centre for Molecular Modeling - http://cmm.info.nih.gov/modeling/
Provides several tutorials related to molecular modeling, directory of software and links to databases. |
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Molecular Modeling for Organic Chemistry - http://www.ch.ic.ac.uk/local/organic/mod/
Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic Chemistry. Links to background and supplemental information. |
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Computational Chemistry and Organic Synthesis - http://www.cmbi.ru.nl/tutorials/cheminf/mopac/comp.html
A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states. |
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QSAR World - http://www.qsarworld.com/
Includes brief introductions to concepts in Quantitative Structure Activity Relationship modeling as well as links to relevant literature |
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Cambridge University Silicon Graphics Teaching Laboratory - http://www.ch.cam.ac.uk/cil/SGTL/
An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases. |
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Doubly Nudged Elastic Band Method - http://www.trygub.com/DNEBtests/
A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency. |
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http://www.nyu.edu/pages/mathmol/ - http://www.nyu.edu/pages/mathmol/
Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials. |
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Computational Chemistry Comparison and Benchmark Database - http://srdata.nist.gov/cccbdb/Default.htm
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. |
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Molecular Docking Web - http://www.scripps.edu/mb/olson/people/gmm/
Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources. |