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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.

Chemometrics@	Ab Initio and Density Functional
Associations	Journals
Molecular Dynamics	Molecular Mechanics
Monte Carlo	People
Research Groups	Structure and Image Repositories
Physical	Software

• Australian Computational Chemistry Via the Internet Project A set of web-based teaching modules.
• Cambridge University Silicon Graphics Teaching Laboratory An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.
• CMM Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases.
• 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 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.
• 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
• Computational Chemistry Resources Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular modeling techniques.
• Computational Chemistry Roadmap Identifies future scientific challenges in computational chemistry from the perspective of the U.S. chemical industry.
• EPSRC National Service for Computational Chemistry Software Provides software, specialist consultation, computing resources, and software training to support UK academics. Directions, staff, news, and publications.
• First Principles Research, Inc. Research Theorists in Physics and Chemistry.
• First Principles Research, Inc. Research Theorists in Physics and Chemistry.
• 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 Docking Web Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
• 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.

 

 

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