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. |
