Chemistry: Computational

the entire directory only this category

Home : Chemistry : Computational

CATEGORIES:

Ab Initio and Density Functional (12)

Associations (5)

Journals (14)

Molecular Dynamics (14)

Molecular Mechanics (2)

Monte Carlo (3)

People (16)

Research Groups (46)

Structure and Image Repositories (6)

LINKS:

CMM
http://cmm.info.nih.gov/modeling/ ^pop
Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases.

Computational Chemistry Resources
http://www.chem.swin.edu.au/chem_ref.html ^pop
Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular modeling techniques.

EPSRC National Service for Computational Chemistry Software
http://www.nsccs.ac.uk/ ^pop
Provides software, specialist consultation, computing resources, and software training to support UK academics. Directions, staff, news, and publications.

Australian Computational Chemistry Via the Internet Project
http://www.chem.swin.edu.au/
A set of web-based teaching modules.

Cambridge University Silicon Graphics Teaching Laboratory
http://www.ch.cam.ac.uk/SGTL/
An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.

Computational Chemistry and Organic Synthesis
http://www.cmbi.ru.nl/tutorials/cheminf/mopac/comp.html
A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.

Computational Chemistry Comparison and Benchmark Database
http://srdata.nist.gov/cccbdb/Default.htm
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
http://www.ccl.net/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

Computational Chemistry Roadmap
http://www.oit.doe.gov/chemicals/visions_compchemistry.shtml
Identifies future scientific challenges in computational chemistry from the perspective of the U.S. chemical industry.

First Principles Research, Inc.
http://www.firstprinciples.com
Research Theorists in Physics and Chemistry.

MathMol
http://www.nyu.edu/pages/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
http://www.mathub.com/
Features current and background information about molecular modeling and informatics for chemistry and materials science.

Molecular Docking Web
http://www.scripps.edu/mb/olson/people/gmm/
Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.

Molecular Modeling
http://www.molecules.org/
Links to information on chemical structures, graphics, slide shows, and modeling experiments.

Molecular Modeling for Organic Chemistry
http://origin.ch.ic.ac.uk/local/organic/mod/
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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