Directory Home: Science: Chemistry: Computational  (126)

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Computational Categories

Associations - 5 sites  Companies - 4 sites  Journals - 15 sites

People - 16 sites  Research Groups - 45 sites  Structure and Image Repositories - 5 sites

Electronic Structure - 11 sites  Molecular Dynamics - 9 sites

Molecular Mechanics - 1 sites  Monte Carlo - 3 sites

Computational - Related Categories

 Science: Chemistry: Software - 222 sites

Computational - Web Sites

Australian Computational Chemistry Via the Internet Project
A set of webbased teaching modules as well as links to related sites.
url: www.chem.swin.edu.au/

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

Centre for Molecular Modeling
Provides several tutorials related to molecular modeling, directory of software and links to databases.
url: cmm.info.nih.gov/modeling/

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

Computational 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.
url: srdata.nist.gov/cccbdb/Default.htm

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
url: www.ccl.net/chemistry/

Doubly Nudged Elastic Band Method
A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.
url: www.trygub.com/DNEBtests/

MathMol
Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
url: www.nyu.edu/pages/mathmol/

MatHub
Features current and background information about molecular modeling and informatics for chemistry and materials science.
url: www.mathub.com/

Molecular Docking Web
Proteinligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
url: www.scripps.edu/mb/olson/people/gmm/

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.
url: www.ch.ic.ac.uk/local/organic/mod/

QSAR World
Includes brief introductions to concepts in Quantitative Structure Activity Relationship modeling as well as links to relevant literature
url: www.qsarworld.com/

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