Associations 5
Companies 4
Journals 15
People 17
Research Groups 47
Structure and Image Repositories 5
Electronic Structure 12
Molecular Dynamics 9
Molecular Mechanics 1
Monte Carlo 3
| | Software - Chemistry, Science 224
 Australian Computational Chemistry Via the Internet ProjectAustralian Computational Chemistry Via the Internet Project
 A set of web-based teaching modules as well as links to related sites.
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Cambridge University Silicon Graphics Teaching LaboratoryCambridge University Silicon Graphics Teaching Laboratory
 An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.
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Centre for Molecular ModelingCentre for Molecular Modeling
 Provides several tutorials related to molecular modeling, directory of software and links to databases.
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Computational Chemistry and Organic SynthesisComputational Chemistry and Organic Synthesis
 A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
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Computational Chemistry Comparison and Benchmark DatabaseComputational 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.
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Computational Chemistry ListComputational 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
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Doubly Nudged Elastic Band MethodDoubly Nudged Elastic Band Method
 A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.
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MathMolMathMol
 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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MatHubMatHub
 Features current and background information about molecular modeling and informatics for chemistry and materials science.
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Molecular Docking WebMolecular Docking Web
 Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
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Molecular Modeling for Organic ChemistryMolecular 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.
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QSAR WorldQSAR World
 Includes brief introductions to concepts in Quantitative Structure Activity Relationship modeling as well as links to relevant literature
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