Chemistry and life sciences
Software for chemistry, biochemistry, biology and genomics.
Includes: Quantum chemistry, molecular dynamics, docking, molecule editors and viewers, mass spectrometry, bioinformatics and sequence assembly.
For example: GROMACS, PyMOL, Avogadro.
85 listed products
| Product | What it says it does |
|---|---|
| Spartan | Spartan is a general purpose molecular modeling application providing an elegant graphical user interface and integrated molecular… |
| Materials Studio | BIOVIA Materials Studio is a complete modeling and simulation environment designed to allow researchers in materials science and chemistry… |
| ABINIT | ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. |
| CHARMM | A molecular simulation program with broad application to many-particle systems with a comprehensive set of energy functions |
| Cn3D | is a helper application for your web browser that allows you to view 3-dimensional structures from NCBI's Entrez Structure database. |
| OpenAtom | OpenAtom is a software for studying atomic, molecular, and condensed phase materials systems based on quantum chemical principles. |
| Q-Chem | Q-Chem enables quick, accurate predictions of structure, reactivities, properties, spectra, and more for molecules and materials. |
| Quantum ESPRESSO | Is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. |
| YAMBO code | YAMBO implements Many-Body Perturbation Theory (MBPT) methods (such as GW and BSE) and Time-Dependent Density Functional Theory (TDDFT), |
| Yasara | YASARA is a molecular-graphics, -modeling and -simulation program for Windows, Linux, MacOS and Android developed since 1993, |
| CASTEP | CASTEP is a leading code for calculating the properties of materials from first principles. |
| ChemCraft | Chemcraft is a graphical program for working with quantum chemistry computations. |
| Dirac | The DIRAC program computes molecular properties using relativistic quantum chemical methods. |
| GROMACS | A free and open-source software suite for high-performance molecular dynamics and output analysis. |
| Jaguar | Quantum mechanics solution for rapid and accurate prediction of molecular structures and properties |
| MODELLER | MODELLER is used for homology or comparative modeling of protein three-dimensional structures (1,2). |
| Mol* | is a modern web-based open-source toolkit for visualisation and analysis of large-scale molecular data |
| MOLCAS | Molcas is an ab initio quantum chemistry software package developed by scientists to be used by scientists. |
| MOLPRO | is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, |
| MPQC | is a research package for ab initio simulation of the electronic structure of molecules and periodic solids |
| NAMD | is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. |
| PEAKS | PEAKS is an intuitive and powerful software platform for proteomics data analysis |
| PyMOL | PyMOL is a user-sponsored molecular visualization system on an open-source foundation |
| RDock | A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids |
| Scigress | SCIGRESS is a multiplatform molecular design, modeling and dynamics software suite |
| SHARC molecular dynamics software | is a software package created by the González group in Vienna to study the excited-state dynamics of molecules. |
| TeraChem | Ab initio molecular dynamics simulation (1ps) performed in hours using TeraChem on a desktop. |
| WIEN2k | allows to perform electronic structure calculations of solids using density functional theory (DFT). |
| AutoDock | AutoDock is a suite of automated docking tools. |
| BigDFT | A fast, precise, and flexible DFT code for ab-initio atomistic simulation |
| BIOVIA Discovery Studio | Comprehensive Modeling and Simulation for Life Sciences Research |
| BLAST | BLAST finds regions of similarity between biological sequences. |
| CP2K | CP2K is a quantum chemistry and solid state physics software package |
| CRYSTAL | A powerful and scalable computational tool |
| FHI-aims | All-electron electronic structure theory with numeric atom-centered orbitals. |
| Gaussian | Expanding the limits of computational chemistry |
| Jpred | JPred is a Protein Secondary Structure Prediction server |
| LAMMPS | LAMMPS is a classical molecular dynamics code with a focus on materials |
| Mascot | trusted reference standard for protein identification by mass spectrometry |
| Molekel | Molekel is an open-source multi-platform molecular visualization program. |
| MOPAC | Enabling simple, low-cost quantum chemistry calculations since 1983. |
| OpenMS | An expert-crafted ecosystem of computational mass spectrometry tools |
| Orac | A molecular dynamics program to simulate solvated biomolecules |
| RMG (program) | computer code for electronic structure calculations and modeling of materials |
| SAMSON | SAMSON is the quickly growing platform for integrated molecular design. |
| Swiss-model | is a fully automated protein structure homology-modelling server, |
| UCSF Chimera | UCSF Chimera is a program for the interactive visualization |
| Vector NTI | that you use Vector NTI as your primary design and analysis tool |
| Vienna Ab-initio Simulation Package | atomic scale materials modelling from first principles. |
| Visual Molecular Dynamics | VMD is a molecular visualization program for displaying, animating, |
| Ascalaph Designer | Molecular Modelling Suite |
| BOSS | The Monte Carlo engine the rest runs on. |
| Agilent ChemStation | software for liquid chromatography, gas chromatography, and ultraviolet-visible spectroscopy |
| AMBER | software for simulating force fields for the molecular dynamics of biomolecules |
| Atomistix ToolKit | software for atomic-scale modeling and simulation of nanosystems |
| ChemWindow | chemical structure drawing and publishing program |
| FastQC | bioinformatics software for quality control |
| Gabedit | graphical user interface for several computational chemistry packages |
| GNPS | database of mass spectra and web-based data processing environment |
| Jmol | Jmol is an open-source Java viewer for chemical structures in 3D |
| RaptorX | software for protein modeling and analysis |
| RasMol | software for the visualisation of macromolecules |
| Velvet assembler | set of algorithms for genomic sequence assembly |
| BALLView | research software |
| CFM-ID | mass spectra interpretation software |
| ChemDraw | software for chemical structure drawing |
| Desmond | software for computational chemistry |
| Firefly | computational chemistry program |
| JME Molecule Editor | molecule editor Java applet |
| NWChem | computational chemistry software package |
| octopus | Quantum chemistry software package |
| ONETEP | Quantum chemistry software package |
| OpenMM | molecular dynamics software |
| PQS | Quantum chemistry software program |
| ProteoWizard | mass spectrometry software in proteomics |
| PyQuante | Open-source quantum chemistry software |
| PySCF | computational chemistry program |
| Qbox | software for atomic-scale simulations |
| QuteMol | molecular visualization software |
| SIESTA | computer program |
| SPAdes | bioinformatics software |
| Tinker | molecular dynamics simulation software |
| TURBOMOLE | Computational chemistry program |
| XMD | classical molecular dynamics software |
| MassLynx | Not observed |
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