Computational Chemistry

Computational Chemistry

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.

Top: Science: Chemistry: Computational

See Also:

- 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.
- Features current and background information about molecular modeling and informatics for chemistry and materials science.
- Research Theorists in Physics and Chemistry.
- 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
- Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases.
- Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular modeling techniques.
- Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
- Identifies future scientific challenges in computational chemistry from the perspective of the U.S. chemical industry.
- Links to information on chemical structures, graphics, slide shows, and modeling experiments.
- A set of web-based teaching modules.
- A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
- Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic Chemistry. Links to background and supplemental information.
- Provides software, specialist consultation, computing resources, and software training to support UK academics. Directions, staff, news, and publications.
- An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.
- 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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