Ab Initio and Density Functional (8) Chemometrics (25) Molecular Dynamics (15) Molecular Mechanics (1)

Monte Carlo (3) People (21) Research Groups (5) Structure and Image Repositories (6)

Websites in Computational

1. 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/
   
   
2. 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
   
   
3. Australian Computational Chemistry Via the Internet Project
   A set of web-based teaching modules.
   http://www.chem.swin.edu.au/
   
   
4. CMM
   Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases.
   http://cmm.info.nih.gov/modeling/
   
   
5. 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/
   
   
6. 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
   
   
7. 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
   
   
8. Drug Design Laboratory, Milan University
   Molecular modeling resources, software and projects. Home of the programs Vega and BioDock.
   http://users.unimi.it/~ddl/
   
   
9. First Principles Research, Inc.
   Research Theorists in Physics and Chemistry.
   http://www.firstprinciples.com
   
   
10. Gaussian Basis Set
    Free download of many basis sets in different formats.
    http://www.emsl.pnl.gov/forms/basisform.html
    
    
11. MatHub
    Features current and background information about molecular modeling and informatics for chemistry and materials science.
    http://www.mathub.com/
    
    
12. 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/
    
    
13. 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/
    
    
14. 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/
    
    
15. Molecular Modeling
    Links to information on chemical structures, graphics, slide shows, and modeling experiments.
    http://www.molecules.org/
    
    
16. 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
    
    
17. Molecular Modeling Heidelberg
    Offers a number of free online services; focus is on carbohydrates.
    http://www.dkfz-heidelberg.de/spec/
    
    
18. 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/
    
    
19. Particle-Surface Resources on the Internet
    Contrary to the title, also contains links to general molecular dynamics resources.
    http://chaos.fullerton.edu/mhslinks.html
    
    
20. 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
    
    
21. 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
    
    
22. 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/
    
    
23. van Gunsteren, Wilfred F.
    Molecular dynamics simulations of biomolecular systems.
    http://www.igc.ethz.ch/
    
    

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