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Home / Science / Chemistry / Molecular Modeling
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Web Sites
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- ArgusLab - A free molecular modeling program for Windows9x operating systems with 3D-builder, various ab initio calculation modules and simple molecular mechanics.
www.planaria-software.com
- 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.
www.scripps.edu/pub/olson-web/doc/autodock
- Carbohydrates - Offers a number of free online services; focus is on carbohydrates.
www.dkfz-heidelberg.de/spec
- CMM - Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases.
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.
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.
toolkit.chemweb.com/gamess
- Drug Design Laboratory, Milan University - Molecular modeling resources, software and projects. Home of the programs Vega and BioDock.
users.unimi.it/~ddl
- 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.msg.ameslab.gov/GAMESS/GAMESS.html
- Gamess-Uk - Free program derived from the original GAMESS code.
www.dl.ac.uk/CCP/CCP1/gamess.html
- Gaussian Basis Set - Free download of many basis sets in different formats.
www.emsl.pnl.gov:2080/forms/basisform.html
- 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.
www.uku.fi/~thassine/ghemical
- MathMol - Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
www.nyu.edu/pages/mathmol
- MatHub - Features current and background information about molecular modeling and informatics for chemistry and materials science.
www.mathub.com
- Molecular Dynamics - Contains an excellent primer for molecular dynamics with examples in Fortran, as well as some links.
www.sissa.it/furio/md
- Molecular Modeling - Links to information on chemical structures, graphics, slide shows, and modeling experiments.
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.
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.
www.rsc.org/lap/rsccom/dab/ind006.htm
- Molecular Modelling Toolkit (MMTK) - A library for molecular modelling applications.
starship.python.net/crew/hinsen/MMTK
- 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.
www.bio.cmu.edu/Courses/BiochemMols/BCMolecules.html
- Molecules from Chemistry - Information on molecular fragments with pictures of the molecular models of various functional groups including alkanes, ketones, and alcohols.
www.sci.ouc.bc.ca/chem/molecule/molecule.html
- Particle-Surface Resources on the Internet - Contrary to the title, also contains links to general molecular dynamics resources.
chaos.fullerton.edu/mhslinks.html
- TINKER - A free molecular modeling package for molecular mechanics and dynamics, with some special features for biopolymers. Distributed as source code and as binaries for Windows9x, Linux and Mac.
dasher.wustl.edu/tinker
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