Molecular Modeling
Molecular Modeling Links
- 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.
- Gamess-Uk Free program derived from the original GAMESS code.
- Compumet Provides useful information and links on the applications of molecular modelling to the cytochrome P450 enzymes in drug metabolism.
- Quantum Chemistry Program Exchange (QCPE) Catalog of available software.
- The Center for Molecular Modeling Several tutorials related to molecular modeling, software links.
- 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 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.
- Drug Design Laboratory, Milan University Molecular modeling resources, software and projects. Home of the programs Vega and BioDock.
- Molecules from Chemistry Information on molecular fragments with pictures of the molecular models of various functional groups including alkanes, ketones, and alcohols.
- Molecular Modelling Toolkit (MMTK) A library for molecular modelling applications.
- Gaussian Basis Set Free download of many basis sets in different formats.
- 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.
- 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.
- Gamess An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.
- WWW Computational Chemistry Resources Contains a large collection of links related to molecular modelling.
- 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.
- MatHub Features current and background information about molecular modeling and informatics for chemistry and materials science.
- Particle-Surface Resources on the Internet Contrary to the title, also contains links to general molecular dynamics resources.
- Comchem A student's site presenting some nice pictures and animations of organic, inorganic and biochemical relevant molecules.
- 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.
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