See also:
Sites:
- Basis Set Exchange (BSE)
- Provides a web-based user interface for downloading and uploading Gaussian-type basis sets, including effective core potentials.
- Cambridge University Silicon Graphics Teaching Laboratory
- An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.
- Centre for Molecular Modeling
- Provides several tutorials related to molecular modeling, directory of software and links to databases.
- Chemical Aid
- Periodic table, element information, glossary and tools.
- Computational Chemistry and Organic Synthesis
- A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
- 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.
- 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
- Doubly Nudged Elastic Band Method
- A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.
- MathMol
- Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
- Molecular Docking Web
- Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
- 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.
- QSAR World
- Includes brief introductions to concepts in Quantitative Structure Activity Relationship modeling as well as links to relevant literature
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Last update: 15:54 PT, Monday, February 1, 2010
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