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Computational (138)
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Provides a tool that solves Poisson-Nernst-Planck equations in 3D using finite difference method. Software can be downloaded as Matlab/Octave sources or used as a web service.
http://79.110.196.156/3dpnp/3dpnpsolver.html
Provides a web-based user interface for downloading and uploading Gaussian-type basis sets, including effective core potentials.
https://bse.pnl.gov/bse
An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.
http://www.ch.cam.ac.uk/cil/SGTL/
Provides several tutorials related to molecular modeling, directory of software and links to databases.
http://cmm.info.nih.gov/modeling/
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.
http://srdata.nist.gov/cccbdb/Default.htm
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
http://www.ccl.net/chemistry/
A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
http://www.cmbi.ru.nl/tutorials/cheminf/mopac/comp.html
Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
http://www.nyu.edu/pages/mathmol/
Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
http://www.scripps.edu/mb/olson/people/gmm/
Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic Chemistry. Links to background and supplemental information.
http://www.ch.ic.ac.uk/local/organic/mod/
Includes brief introductions to concepts in Quantitative Structure Activity Relationship modeling as well as links to relevant literature
http://www.qsarworld.com/
Last Updated: 2009-07-30 11:31:09
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The content of this directory is based on the Open Directory and has been modified by AllMusicSearch.com editors
