| Title | Summary | |
| AMBER - Assisted Model Building with Energy Refinement | SummaryPage |
| autodock(Free) | SummaryPage |
| GROMACS(Free) | SummaryPage |
| GULP (General Utility Lattice Program)(Free) | SummaryPage |
| Home Page For RasMol and OpenRasMol(Free) | SummaryPage |
| Mathub | SummaryPage |
| PASS (Prediction of Activity Spectra for Substances)(Partly Free) | SummaryPage |
| PowerMV: A software environment for statistical analysis, molecular viewing, descriptor generation, and similarity search(Free) | SummaryPage |
| Research Tools on the Web, NIH | SummaryPage |
| VCCLAB (Virtual Computational Chemistry Laboratory) | SummaryPage |
| X-PLOR: A System for X-ray Crystallography and NMR(Free) | SummaryPage |
|
| C4： Computers in Chemistry at Cabrillo College (learning of chemical concepts through the increased use of computer visualization)(Free) | SummaryPage |
| CrystalMaker Software (Crystal structures visualization) | SummaryPage |
| Databases and Tools for 3-D Protein Structure Comparison and Alignment(Free) | SummaryPage |
| Democritus: A Molecular Dynamics tutorial (demonstrating molecular dynamics experiments) | SummaryPage |
| DPD Softwares cerius2(Free) | SummaryPage |
| EMSL Computational Results DataBase (CRDB) | SummaryPage |
| Folding@Home: Distributed computing project, Stanford University(Free) | SummaryPage |
| MARVIN'S PROGRAM(Free) | SummaryPage |
| Metalloprotein Structure and Design Program at the Scripps Research Institute(Free) | SummaryPage |
| Quantum Chemistry Software | SummaryPage |
| XLOGP(calculation of logP)(Free) | SummaryPage |
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| 3D Molecular Designs | SummaryPage |
| 3D-Dock Suite Incorporating FTDock, RPScore and MultiDock (3D molecular docking)(Free) | SummaryPage |
| A computational chemistry package: NWChem | SummaryPage |
| A Numerical Hartree-Fock Program for Diatomic Molecules(Free) | SummaryPage |
| AL_CMD (Ames Lab Classical Molecular Dynamics)(Free) | SummaryPage |
| AMSOL (semiempirical quantum chemistry program)(Free) | SummaryPage |
| Amsterdam Density Functional (ADF, software for first-principles electronic structure calculations) | SummaryPage |
| Bilbao Crystallographic Server(Free) | SummaryPage |
| BioByte (ClogP is now Bio-Loom) | SummaryPage |
| Bioclipse | SummaryPage |
| BOSS (Biochemical and Organic Simulation System ) | SummaryPage |
| Brief Introductions to Chemical Software(Free) | SummaryPage |
| CADPAC(Cambridge Analytic Derivatives Package)(Free) | SummaryPage |
| Calculation of molecular physicochemical properties (relevant to drug design and QSAR, including logP, molecular polar surface area PSA, and the Rule of 5 descriptors)(Free) | SummaryPage |
| Car-Parrinello Molecular Dynamics(CPMD, ab-initio molecular dynamics software)(Free) | SummaryPage |
| CHARMM (Chemistry at HARvard Molecular Mechanics)(Partly Free) | SummaryPage |
| Chem2Pac package (A computational Chemistry Integrator)(Free) | SummaryPage |
| Chemical Resource Kit(Free) | SummaryPage |
| ChemMine(Free) | SummaryPage |
| ChemTK Lite(Free) | SummaryPage |
| Chemweb.Computational Chemistry Toolkit(Free) | SummaryPage |
| Clebsch-O-Matic (online calculators)(Free) | SummaryPage |
| Collaborative Computational Projects | SummaryPage |
| COLUMBUS (a collection of programs for high-level ab initio molecular electronic structure calculations)(Free) | SummaryPage |
| Computer Chemistry Software of the Wessig Group(Free) | SummaryPage |
| DAIM (Decomposition And Identification of Molecules)(Free) | SummaryPage |
| Database of Simulated Molecular Motions (DSMM)(Free) | SummaryPage |
| DL_POLY(Free) | SummaryPage |
| DockVision(Partly Free) | SummaryPage |
| DoD-TBMD(Free) | SummaryPage |
| Downloadable Software for Teaching (offered by Department of Chemistry, Queen Mary, University of London, UK)(Free) | SummaryPage |
| DPMTA-Distributed Parallel Multipole Tree Algorithm(Free) | SummaryPage |
| DRAGON | SummaryPage |
| EGO - A Program for Parallel Molecular Dynamics Simulation of Proteins(Free) | SummaryPage |
| eHiTS: Electronic High Throughput Screening | SummaryPage |
| EMSL Gaussian Basis Set Order Form(Free) | SummaryPage |
| Free Softwares Develoed by Collaborative Computational Project Number 14 for Single Crystal and Powder Diffraction (CCP14)(Free) | SummaryPage |
| free softwares from Computational Biology servise unit at at the Cornell Theory Centre (computational biology and chemistry, specifically protein folding, protein energetics, structure determination a(Free) | SummaryPage |
| GAMESS-UK | SummaryPage |
| GAMESS: The General Atomic and Molecular Electronic Structure System(Free) | SummaryPage |
| Genebrowser (Biotechnology database, links) | SummaryPage |
| Gilson Laboratory, University of Maryland Biotechnology Institute | SummaryPage |
| Glide - a docking program | SummaryPage |
| GROMOS: Dynamic Modelling of Molecular Systems(Partly Free) | SummaryPage |
| Hex: an interactive protein docking and molecular superposition program(Free) | SummaryPage |
| High Performance Computational Chemistry Laboratory, Guizhou University(Free) | SummaryPage |
| hydrogenlike atomic orbitals | SummaryPage |
| HyperChem | SummaryPage |
| Inorganic Chemistry Teaching Resources, Department of Chemistry, Washington State University, USA | SummaryPage |
| Interprobe Chemical Services ( Molecular Modelling software) | SummaryPage |
| Jmol (a molecule viewer)(Free) | SummaryPage |
| LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator(Free) | SummaryPage |
| LHASA group | SummaryPage |
| List of Computationally Sick Species, NIST | SummaryPage |
| MacroModel | SummaryPage |
| MARDIGRAS and CORMA (Matrix Analysis of Relaxation for DIscerning the Geometry of an Aqueous Structure and COmplete Relaxation Matrix Analysis)(Free) | SummaryPage |
| MaterialsGrid: Large scale computer simulation of physical properties of materials | SummaryPage |
| MCPRO (Monte Carlo Simulations for Proteins and Nucleic Acids) | SummaryPage |
| MD simulation software: CONCOORD(Free) | SummaryPage |
| MDRANGE(Free) | SummaryPage |
| MDynaMix: a Molecular Dynamics Program(Free) | SummaryPage |
| MidasPlus (molecular modeling system developed by the Computer Graphics Laboratory at the University of California, San Francisco) | SummaryPage |
| MODEL - Molecular Descriptor Lab | SummaryPage |
| Molecular Networks GmbH | SummaryPage |
| Molecular Operating Environment(MOE) | SummaryPage |
| MOLMOL (MOLecule analysis and MOLecule display)(Free) | SummaryPage |
| MolPOV 2.0.8: a file type translation program(Free) | SummaryPage |
| MOLPRO quantum chemistry package (ab initio programs for molecular electronic structure calculations)(Free) | SummaryPage |
| Mopac 2002 | SummaryPage |
| NAMD(Free) | SummaryPage |
| Norgwyn Montgomery Software (molecular modeling and chemical database software) | SummaryPage |
| OpenEye (calculating electrostatics and shape of molecules) | SummaryPage |
| ORAC(Free) | SummaryPage |
| ORNL Resources of Protein Modeling | SummaryPage |
| ORTEP-III (Oak Ridge Thermal Ellipsoid Plot Program for Crystal Structure Illustrations)(Free) | SummaryPage |
| OSIRIS Property Explorer(Free) | SummaryPage |
| PAPA: a parallel object oriented 3D Molecular Dynamics Code for granular materials(Free) | SummaryPage |
| PETRA, Parameter Estimation for the Treatment of Reactivity Applications(Partly Free) | SummaryPage |
| PharmTree | SummaryPage |
| Pipeline Pilot | SummaryPage |
| PMDS (Parallel Molecular Dynamics Stencil)(Free) | SummaryPage |
| Pore-Cor Research Suite | SummaryPage |
| PreADMET | SummaryPage |
| Protein Domain Motion Analysis Software: DynDom(Free) | SummaryPage |
| ProtoMol(Free) | SummaryPage |
| PSI3 suite of quantum chemical programs (an ab initio quantum chemistry package)(Free) | SummaryPage |
| Q-Chem (program package for efficient ab initio quantum chemical computations) | SummaryPage |
| Quantumchemistry.net | SummaryPage |
| Screensaver Lifesaver, Oxford University | SummaryPage |
| SDSC(San Diego Supercomputer Center) Chemistry Software (for calculating chemical reactions, molecular modeling, and chemistry visualization) | SummaryPage |
| Series of Software for the Determination and Analysis of the Structures of Biological Macromolecules (developed by Computational Center for Macromolecular Structure CCMS at University of California, S(Free) | SummaryPage |
| SGI solutions for chemistry and bioinformatics | SummaryPage |
| SIGMA | SummaryPage |
| SimBioSys (SPROUT) | SummaryPage |
| Simu: Challenges in Molecular Simulations | SummaryPage |
| SMILECAS Database (acronym for Simplified Molecular Input Line Entry System) | SummaryPage |
| Software at Chemistry, UWI-Mona (Department of Chemistry, University of the West Indies, Mona Campus, Jamaica)(Free) | SummaryPage |
| SteinBlog - A molecular informatics weblog | SummaryPage |
| SURFNET (an empirical program that generates surfaces and clefts)(Free) | SummaryPage |
| Sweet (a program for constructing 3D models of saccharides from their sequences using standard nomenclature) | SummaryPage |
| Swiss PDB Viewer (a PDB Protein Structure homology modelling Viewer) | SummaryPage |
| SYBYL/Base | SummaryPage |
| SynGen program for organic synthesis design(Partly Free) | SummaryPage |
| TarFisDock : a web server for identifying drug targets with docking approach(Free) | SummaryPage |
| Tianjin University: Prof. Chunting Zhang's BioInfomatics Group | SummaryPage |
| TINKER - Software Tools for Molecular Design(Free) | SummaryPage |
| UCSF Chimera (a highly extensible, interactive molecular graphics program)(Free) | SummaryPage |
| VAMP/VASP (a package for performing ab-initio quantum-mechanical molecular dynamics MD, using pseudopotentials and a plane wave basis set)(Free) | SummaryPage |
| VHMPT(Free) | SummaryPage |
| Virtual Molecular Dynamics Laboratory(Free) | SummaryPage |
| voidoo(Free) | SummaryPage |
| VRML File Creator for Chemical Structures(Free) | SummaryPage |
| WAM: Web Antibody Modeling(Partly Free) | SummaryPage |
| WebMO (World Wide Web-based interface to computational chemistry packages)(Free) | SummaryPage |
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| MOCCA: A box model of marine tropospheric aerosol chemistry (Model Of Chemistry Considering Aerosols) | SummaryPage |
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