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- 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.
- Program for bio-molecular modeling, particularly for molecular graphics and dynamics with implicit and explicit water models.
- A general purpose molecular mechanics and molecular dynamics package with the capability to compute free-energy changes.
- Program for creating molecular models, molecular mechanics simulations and development of the force fields by quantum chemical methods.
- 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.
B: On-line Molecular Modeling
- "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.
- 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.
- Visualization of physico-chemical structures in VML, from research at the Universities of Stuttgart and Erlangen in Nürnberg, Germany.
- A parallel molecular dynamics simulation package. Offered free of charge under an academic licence to scientists pursuing research of a non-commercial nature.
- A parallel program for molecular dynamics simulations of biomolecules.
- A program to perform molecular dynamics simulations on parallel as well as on sequential computers.
- It is a distributed computing project which studies protein folding, misfolding, aggregation, and related diseases.
- A general-purpose molecular dynamics computer simulation package for the study of biomolecular systems.
GrAfSS: Graph Theoretic Applications for Structure Searching
- Graph theoretic methods for the analysis of structural relationships in biological macromolecules.
- A molecular dynamics package primarily designed for biomolecular systems such as proteins and lipids. It is a free software.
Highlights of Biochemistry
- Molecular structures are made visible, dependent on Chime scripts at the Faculty of Biology, University of Hamburg, Germany.
IMB Jena Image Library of Biological Macromolecules
- 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.
Jay Ponder Lab
- 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.
- 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.
- Folding simulations for fusion peptides, proteins and RNA with aim of predicting structure from genome by research at Stanford University, California.
Prion Helical Wheels
- Java applet to illustrate alpha-helices, using a traditional helical wheel. Output as Postscript, JPEG, GIF or PICT.
- Public domain suite of programs to aid in the modeling of protein three-dimensional structures. Tested on Linux and Unix.
- SWISS-MODEL is an Automated Protein Modelling Server running at the GlaxoWellcome Experimental Research in Geneva, Switzerland.
- Protein structure-function software in multiple modules, maintained at the University of Wisconsin, Madison.
- 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.
The Jalview Internal PDB Viewer
- Used to visualize three dimensional structure of macromolecules, using protein data bank format for atom coordinates.
- 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.
- Forum for 3D macromolecular structure determination. Includes links to other Biosci/Bionet newsgroups, maintained at Indiana University, Bloomington.
- (Yet Another Scientific Artificial Reality Application) is an interactive real-time molecular dynamics program.
ZMM Software Inc.
- 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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