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 Computers: Software: Graphics: 3D: Companies
Science: Chemistry: Computational
Science: Chemistry: Software
Science: Software
ArgusLab
A free molecular modeling program for Windows9x operating systems with 3D-builder, various ab initio calculation modules and simple molecular mechanics.
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.
CMM
Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases.
Computational Chemistry Resources
Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular modeling techniques.
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.
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.
MathMol
Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
MatHub
Features current and background information about molecular modeling and informatics for chemistry and materials science.
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 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 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 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.
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.
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