| Directory > Science > Chemistry > Computational Computational Chemistry Toolkit
A free resource for carrying out on-line semiempirical computational chemistry calculations based
on the GAMESS programm package.
http://www.chemweb.com/tools
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van Gunsteren, Wilfred F.
Molecular dynamics simulations of biomolecular systems.
http://www.igc.ethz.ch/
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Molecular Dynamics
Contains an excellent primer for molecular dynamics with examples in Fortran, as well as some
links.
http://www.fisica.uniud.it/~ercolessi/md/
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Molecular Modeling Heidelberg
Offers a number of free online services; focus is on carbohydrates.
http://www.dkfz-heidelberg.de/spec/
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Particle-Surface Resources on the Internet
Contrary to the title, also contains links to general molecular dynamics resources.
http://chaos.fullerton.edu/mhslinks.html
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Molecular Modeling Group (RSC)
One of the Specialist Interest Groups of the Royal Society of Chemistry. Links to research groups,
meeting reports, software archives, selected articles.
http://www.rsc.org/lap/rsccom/dab/ind006.htm
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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.
http://origin.ch.ic.ac.uk/local/organic/mod/
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Molecular Modeling
Links to information on chemical structures, graphics, slide shows, and modeling experiments.
http://www.molecules.org/
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MatHub
Features current and background information about molecular modeling and informatics for chemistry
and materials science.
http://www.mathub.com/
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MathMol
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/
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Gaussian Basis Set
Free download of many basis sets in different formats.
http://www.emsl.pnl.gov:2080/forms/basisform.html
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Drug Design Laboratory, Milan University
Molecular modeling resources, software and projects. Home of the programs Vega and BioDock.
http://users.unimi.it/~ddl/
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Computational Chemistry Resources
Directory of links related to computational chemistry. Offers several tutorials for understanding
the basics of molecular structure and molecular modeling techniques.
http://www.chem.swin.edu.au/chem_ref.html
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CMM
Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of
software and links to databases.
http://cmm.info.nih.gov/modeling/
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Relativistic Theory of Atoms and Molecules
Searchable database of journal articles focusing largely (but not exclusively) on relativistic ab
initio quantum chemical calculations.
http://www.csc.fi/rtam/
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Quantum Simulations of Complex Many-Body Systems: Poster Presentations
From a 2002 conference sponsored by the John von Neumann Institute of Computing.
http://www.fz-juelich.de/nic-series/volume11/volume11.html
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Quantum Simulations of Complex Many-Body Systems: Lecture Notes
From a 2002 conference sponsored by the John von Neumann Institute for Computing.
http://www.fz-juelich.de/nic-series/volume10/volume10.html
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AIChE Computational Molecular Science and Engineering Forum
A unit of the American Institute of Chemical Engineers. Includes a listing of academic researchers
and information on conferences sponsored or co-sponsored by the forum.
http://www.ecs.umass.edu/che/am3/AIChE.html
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ACS Division of Computers in Chemistry
A unit of the American Chemical Society. Includes newsletters, programs of past and future
division meetings, and information on awards presented by the division.
http://membership.acs.org/C/COMP/
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First Principles Research, Inc.
Research Theorists in Physics and Chemistry.
http://www.firstprinciples.com
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Computational Chemistry and Organic Synthesis
A tutorial intended for experimental organic chemists, with emphasis on computational methods for
locating and characterizing transition states.
http://www.cmbi.kun.nl/tutorials/cheminf/mopac/comp.html
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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
http://www.ccl.net/chemistry/
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Australian Computational Chemistry Via the Internet Project
A set of web-based teaching modules.
http://www.chem.swin.edu.au/
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Merz Research Group
The Merz research group strives to understand the relationships between structure and function of
biomolecules from a quantum mechanical standpoint.
http://merz.chem.psu.edu/
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Oak Ridge National Lab Polymer Science Group
Contains information about the ORNL Polymer Science Group and its programs and research projects.
http://www.ornl.gov/divisions/casd/polymer/
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