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http://www.gromacs.org/ - http://www.gromacs.org/
A molecular dynamics package primarily designed for biomolecular systems such as proteins and lipids. It is a free software. |
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http://www.ks.uiuc.edu/Research/namd/ - http://www.ks.uiuc.edu/Research/namd/
A parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD is distributed free of charge and includes source code. |
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Folding@home - http://folding.stanford.edu/
It is a distributed computing project which studies protein folding, misfolding, aggregation, and related diseases. |
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IMB Jena Image Library of Biological Macromolecules - http://www.imb-jena.de/IMAGE.html
Resource for visualization and analysis of 3D-biopolymer structures; proteins, nucleic acids, carbohydrates, and small molecule ligands. Combines experimental and computer generated models, maintained in Germany. |
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Pande Group - http://www.stanford.edu/group/pandegroup/
Folding simulations for fusion peptides, proteins and RNA with aim of predicting structure from genome by research at Stanford University, California. |
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http://dasher.wustl.edu/tinker/ - http://dasher.wustl.edu/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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Ghemical - http://www.uku.fi/~thassine/projects/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. |
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AutoDock - http://www.scripps.edu/pub/olson-web/doc/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. |
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http://www.cse.scitech.ac.uk:/ccg/software/DL_POLY/ - http://www.cse.scitech.ac.uk:/ccg/software/DL_POLY/
A parallel molecular dynamics simulation package. |
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http://www.yasara.org/ - http://www.yasara.org/
(Yet Another Scientific Artificial Reality Application) is an interactive real-time molecular dynamics program. |
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http://www.cmbi.ru.nl/whatif/ - http://www.cmbi.ru.nl/whatif/
Protein structure analysis software for Linux, SGI/IRIX, Windows NT. Performs mutant prediction, structure verification, homology modeling and molecular visualization. Links to the documentation in HTML. Commercial software. |
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http://www2.chemie.uni-erlangen.de/projects/ChemVis/ - http://www2.chemie.uni-erlangen.de/projects/ChemVis/
Visualization of physico-chemical structures in VML, from research at the Universities of Stuttgart and Erlangen in Nürnberg, Germany. |
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http://www.igc.ethz.ch/GROMOS/ - http://www.igc.ethz.ch/GROMOS/
A general-purpose molecular dynamics computer simulation package for the study of biomolecular systems. |
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X-plor Archives - http://www.bio.net/hypermail/X-PLOR/
Forum for 3D macromolecular structure determination. Includes links to other Biosci/Bionet newsgroups, maintained at Indiana University, Bloomington. |
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Jay Ponder Lab - http://dasher.wustl.edu/
Graphical user interface to suites of molecular modeling tools, providing an integrated environment for engineering applications. Contacts for the group at Washington University School of Medicine in Saint Louis, Missouri. |
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Highlights of Biochemistry - http://www.biologie.uni-hamburg.de/lehre/bza/eanfang.htm
Molecular structures are made visible, dependent on Chime scripts at the Faculty of Biology, University of Hamburg, Germany. |
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http://www.lrz-muenchen.de/~heller/ego/ - http://www.lrz-muenchen.de/~heller/ego/
A parallel program for molecular dynamics simulations of biomolecules. |
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ZMM Software Inc. - http://www.zmmsoft.com/
Modeling tool for theoretical studies, employing molecular mechanics approach in combination with Monte Carlo energy minimization algorithm. Downloads on secure server, and contacts in Flamborough, Ontario. |
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http://www.cs.gsu.edu/~cscrwh/ammp/ammp.html - http://www.cs.gsu.edu/~cscrwh/ammp/ammp.html
A free program suite for molecular mechanics, dynamics and modeling with some special features like docking or ab initio DFT calculations. Runs under Linux/Unix and Win9x. The site provides access to the documentation and offers on-line tutorials. |
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Sesame Project - http://www.sesame.wisc.edu/
Protein structure-function software in multiple modules, maintained at the University of Wisconsin, Madison. |
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EGO VIII - http://www.lrz-muenchen.de/~heller/ego/egointro.html
A program to perform molecular dynamics simulations on parallel as well as on sequential computers. |
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http://software.compbio.washington.edu/ramp/ramp.html - http://software.compbio.washington.edu/ramp/ramp.html
Public domain suite of programs to aid in the modeling of protein three-dimensional structures. Tested on Linux and Unix. |
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Prion Helical Wheels - http://www.mad-cow.org/~tom/helical_wheel.html
Java applet to illustrate alpha-helices, using a traditional helical wheel. Output as Postscript, JPEG, GIF or PICT. |
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Protein Structure Database - http://www.psc.edu/~deerfiel/PSdb/
PSdb uses primary data, to relate secondary and tertiary information, for solvent accessibility, internal relative distances, and ligand interactions. Maintained at the Mellon Institute, Pittsburgh, Pennsylvania. |
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Ascalaph DNA - http://www.agilemolecule.com/Ascalaph/Ascalaph_DNA.html
Program for creating models of nucleic acids and their complexes with low-molecular-weight and protein ligands. |
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Genoscience - http://www.3dgenoscience.com/
Genmol is a 3D molecular modeling software for measuring resistance/affinity between a ligand and a target, used for disease management and drug discovery. Details of company in Marseille, France. |
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BioAdviser - http://www.fqs.pl/life_science/bioadviser
Package for displaying, analyzing, and manipulating 3D structures of biological macromolecules, with special emphasis on the study of proteins and enzymes. Includes links to other products by FQS Poland, in Krakow. |
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GrAfSS: Graph Theoretic Applications for Structure Searching - http://grafss.imfr.net/
Graph theoretic methods for the analysis of structural relationships in biological macromolecules. |
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B: On-line Molecular Modeling - http://www.scripps.edu/case/Biomer/
"B" (formerly known as Biomer) is a Java-based molecular modeling program for small organic molecules and biopolymers. Supports nucleic acids (DNA/RNA), polypeptides, polysaccharides, the AMBER force field, geometry optimization, simulated annealing. Exports jpeg, gif, and ppm images. |
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http://brooks.chem.lsa.umich.edu/charmm_docs/TSRI_docs-list.htm - http://brooks.chem.lsa.umich.edu/charmm_docs/TSRI_docs-list.htm
A program for macromolecular dynamics and mechanics. It performs standard molecular dynamics in many different ensembles (e.g., NVE, NVT, NPT) using state-of-the-art algorithms for timestepping, long range force calculation and periodic images. |