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Home : Science : Chemistry : Computational
Computational
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", "molecular modeling", and "theoretical chemistry". To simplify, all of these are grouped under the computational chemistry ODP category, except for some sites that go to Science/Chemistry/Physical.
Sites in Computational
Australian Computational Chemistry Via the Internet Project
A set of web-based teaching modules.
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
First Principles Research, Inc.
Research Theorists in Physics and Chemistry.
CMM
Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases.
Computational Chemistry Resources
Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular modeling techniques.
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
Features current and background information about molecular modeling and informatics for chemistry and materials science.
Molecular Modeling
Links to information on chemical structures, graphics, slide shows, and modeling experiments.
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.
Particle-Surface Resources on the Internet
Contrary to the title, also contains links to general molecular dynamics resources.
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 Roadmap
Identifies future scientific challenges in computational chemistry from the perspective of the U.S. chemical industry.
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.
Molecular Docking Web
Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources. |
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