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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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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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CMM
Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases.
http://cmm.info.nih.gov/modeling/ |
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Australian Computational Chemistry Via the Internet Project
A set of web-based teaching modules.
http://www.chem.swin.edu.au/ |
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Molecular Modeling
Links to information on chemical structures, graphics, slide shows, and modeling experiments.
http://www.molecules.org/ |
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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://origin.ch.ic.ac.uk/local/organic/mod/ |
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Particle-Surface Resources on the Internet
Contrary to the title, also contains links to general molecular dynamics resources.
http://chaos.fullerton.edu/mhslinks.html |
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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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Computational Chemistry Resources
Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular modeling techniques.
http://www.chem.swin.edu.au/chem_ref.html |
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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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First Principles Research, Inc.
Research Theorists in Physics and Chemistry.
http://www.firstprinciples.com |
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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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Computational Chemistry Roadmap
Identifies future scientific challenges in computational chemistry from the perspective of the U.S. chemical industry.
http://www.oit.doe.gov/chemicals/visions_compchemistry.shtml |
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Computational Chemistry Comparison and Benchmark Database
Database of molecules with well established heat of formation, no atoms with atomic number greater than 17 (Chlorine,) and six or fewer heavy atoms and twenty or fewer total atoms.
http://srdata.nist.gov/cccbdb/Default.htm |
Additional
Information: Computational chemistry involves the use of computers to investigate the structure and properties of atoms, molecules, and molecular aggregates. There is great overlap and some confusion between the disciplines commonly called "computational chemistry", "
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