Molecular Modeling

by CambridgeSoft

ChemBio3D Ultra brings workstation-quality molecular graphics and rigorous computational methods to your desktop. Integration with molecular analysis makes ChemBio3D the ideal software for chemists and biochemists.

by Hypercube

HyperChem's newest version now supports the increasingly popular Linux operating system. This Linux product is a full version but with certain missing features because of its newness relative to the many years of effort that have gone into our Microsoft Windows version. The product comes with Linux computational engines that can be accessed from any of the Windows, Mac, or Linux clients. Even though HyperChem Linux does not have every feature of the Windows product, it has essentially all the computational and rendering capabilities of the Windows version. This newest Release 1.0 is a great product. Download your own copy and try it out!

by Hypercube

HyperChem is a sophisticated molecular modeling environment that is known for its quality, flexibility, and ease of use. Uniting 3D visualization and animation with quantum chemical calculations, molecular mechanics, and dynamics, HyperChem puts more molecular modeling tools at your fingertips than any other Macintosh program.

by Hypercube

HyperChem is a sophisticated molecular modeling environment that is known for its quality, flexibility, and ease of use. Uniting 3D visualization and animation with quantum chemical calculations, molecular mechanics, and dynamics, HyperChem puts more molecular modeling tools at your fingertips than any other Windows program.

by CambridgeSoft

by Schrödinger

by Mestrelab Research

MestRe Nova makes NMR data processing, simulation and analysis a pleasure. All the tools you need are at your fingertips in a single, intuitive environment, and the program handles all the complex, technical aspects of the process for you. Select your FID and get automatically your spectra already processed.

by Gaussian

Gaussian 09 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. All versions of Gaussian 09 contain every scientific/modeling feature, and none imposes any artifical limitations on calculations other than your computing resources and patience.

by CrystalMaker Software

CrystalMaker is an award-winning program for building, displaying and manipulating all kinds of crystal and molecular structures - with real-time photo-realistic graphics and “out-of-the-screen” 3D display. CrystalMaker provides a streamlined workflow that majors on productivity: just drag-and-drop your data files into the program for instant display in spectacular photo-realistic colour. Manipulate structures in real time, with the mouse. Multiple View "bookmarks" and undo levels encourage exploration and discovery - ideal for teaching and research.

by Cresset BioMolecular Discovery Ltd.

Cresset’s family of Fields-based tools provide you with a powerful new insight into the biological activity of your chemical compounds. Fields model the surface properties and shape of a compound (which determine its interaction with a target protein), and allow much more detailed analysis of how chemical structure relates to biological activity, whether or not you have a structure for your target.

by Model Kinetix

ModelMaker is an ideal tool for research, consultancy and teaching, providing a start to finish environment for numerical modeling. Its ease of use makes it ideal for beginners to grasp concepts whilst its in-depth functionality allows experienced modelers to enhance their knowledge and modeling skills.

by Model Kinetix

ModelMaker is an ideal tool for research, consultancy and teaching, providing a start to finish environment for numerical modeling. Its ease of use makes it ideal for beginners to grasp concepts whilst its in-depth functionality allows experienced modelers to enhance their knowledge and modeling skills.

by CambridgeSoft

by Gaussian

GaussView is an advanced and affordable molecular builder and visualization program. GaussView is a graphical user interface designed to help you prepare input for submission to Gaussian and to examine graphically the output that Gaussian produces. GaussView serves as a front-end/back-end processor to aid in the use of Gaussian. In order for GaussView to be fully functioning, either Gaussian09Windows or Gaussian09Windows Utilities must be installed on the same computer as GaussView.

by Cresset BioMolecular Discovery Ltd.

FieldTemplater™ generates hypotheses for the bioactive conformation of ligands from a set of 2D active chemical structures.

by Stewart Computational Chemistry

MOPAC2007™ is a semiempirical quantum chemistry software package for the prediction of chemical properties and modeling of chemical reactions.