- 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
- Centre for Molecular Modeling - http://cmm.info.nih.gov/modeling/
- Provides several tutorials related to molecular modeling, directory of software and links to databases.
- 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.
- MatHub - http://www.mathub.com/
- Features current and background information about molecular modeling and informatics for chemistry and materials science.
- 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.
- 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.
- Molecular Docking Web - http://www.scripps.edu/mb/olson/people/gmm/
- Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
- Australian Computational Chemistry Via the Internet Project - http://www.chem.swin.edu.au/
- A set of web-based teaching modules as well as links to related sites.
- 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.
- QSAR World - http://www.qsarworld.com/
- Includes brief introductions to concepts in Quantitative Structure Activity Relationship modeling as well as links to relevant literature
- 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.
- 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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