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/
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/
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/
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
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/
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
Computational Chemistry List:
Originally an e-mail discussion list. Now includes listings of
software, job opportunities, and conferences, among other resources.
A searchable archive of the discussion list is also available.
http://www.ccl.net/
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/
CMM:
Center for Molecular Modeling: Several tutorials related to
molecular modeling, directory of software and links to databases.
http://cmm.info.nih.gov/modeling/
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
Computational Chemistry Toolkit:
a free web based resource for carrying out on-line semiempirical
computational chemistry calculations based on the GAMESS programm
package. This page resides within the www.ChemWeb.com site.
http://toolkit.chemweb.com/gamess/
Gaussian Basis Set:
Free download of many basis sets in different formats.
http://www.emsl.pnl.gov:2080/forms/basisform.html
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/
MatHub:
Features current and background information about molecular modeling
and informatics for chemistry and materials science.
http://www.mathub.com/
Molecular Modeling:
Links to information on chemical structures, graphics, slide shows,
and modeling experiments.
http://www.molecules.org/
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/
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
Molecular Modeling Heidelberg:
Offers a number of free online services; focus is on carbohydrates.
http://www.dkfz-heidelberg.de/spec/
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/
