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AutoDock - A suite of automated docking tools. It is designed to predict how small flexible molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.
Carbohydrates - Offers a number of free online services; focus is on carbohydrates.
Comchem - A student's site presenting some nice pictures and animations of organic, inorganic and biochemical relevant molecules.
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 site.
Drug Design Laboratory, Milan University - Molecular modeling resources, software and projects. Home of the programs Vega and BioDock.
Gamess - An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.
Gamess-Uk - Free program derived from the original GAMESS code.
Gaussian Basis Set - Free download of many basis sets in different formats.
Ghemical - An easy-to-use molecular editor and modeling package with all-atoms molecular mechanics, reduced protein models and links to many common chemistry programs. Ghemical is released under the GNU GPL and includes source code.
MatHub - Features current and background information about molecular modeling and informatics for chemistry and materials science.
MathMol - Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
Molecular Dynamics - Contains an excellent primer for molecular dynamics with examples in Fortran, as well as some links.
Molecular Modeling - Links to information on chemical structures, graphics, slide shows, and modeling experiments.
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.
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.
Molecular Modelling Toolkit (MMTK) - A library for molecular modelling applications.
Molecular Models for Biochemistry - Pictures of the molecular structure of amino acids. Also features common properties of all amino acids, peptide structures, and a protein structure quiz.
Molecules from Chemistry - Information on molecular fragments with pictures of the molecular models of various functional groups including alkanes, ketones, and alcohols.
Particle-Surface Resources on the Internet - Contrary to the title, also contains links to general molecular dynamics resources.
Quantum Chemistry Program Exchange (QCPE) - Catalog of available software.

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