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whatUseek Directory Site Listings:
- 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.
- Offers a number of free online services; focus is on carbohydrates.
- 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 www.ChemWeb.com site.
Drug Design Laboratory, Milan University
- Molecular modeling resources, software and projects. Home of the programs Vega and BioDock.
- An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.
- Free program derived from the original GAMESS code.
Gaussian Basis Set
- Free download of many basis sets in different formats.
- 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.
- Features current and background information about molecular modeling and informatics for chemistry and materials science.
- Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
- Contains an excellent primer for molecular dynamics with examples in Fortran, as well as some links.
- 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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