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AutoDock AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.
| Chemistry and Material Science - CSC CSC – IT Center for Science in Finland provides high-performance computing resources, software, an
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Computational Chemistry | ETH Zurich Welcome to the Computational Chemistry Group. Our research interests lie in the development of methods and software for classical molecular dynamics simulations.
| Computational Chemistry List (CCL) an independent electronic discussion forum which allows researchers from around the world to exchange information and experiences.
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CP2K - Open Source Molecular Simulation Quantum chemistry and solid-state physics program package for atomistic simulations.
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GAMESS free package which includes both semi-empirical and ab initio methods. Graphics codes are also available.
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Gaussian - Computational Chemistry Software Leading software suite for electronic structure modeling in computational chemistry.
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Institute of Nanoscience and Nanotechnology (INN) - NCSR Demokritos A research institute in Greece focusing on materials science, nanotechnology, and microelectronics, incorporating advanced characterization and computational modeling.
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Journal of Chemical Theory and Computation - ACS Publishes papers on new theories, methodology, and computational algorithms in chemistry.
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Journal of Computational Chemistry International journal covering all aspects of computational chemistry and molecular modeling. Publication detailing computational methods, quantum chemistry, and molecular modeling.
| Journal of Computer-Aided Molecular Design - Springer International journal focusing on computational methods in molecular design and discovery.
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OpenEye Scientific - Molecular Modeling Software Enterprise providing molecular design and computational chemistry software for drug discovery.
| ORCA - Ab Initio Quantum Chemistry Program Modern electronic structure software developed at the Max Planck Institute for Coal Research.
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Schrödinger - Drug Discovery and Materials Science Computational platform delivering molecular simulation software for chemical and pharmaceutical research.
| Study Chemistry Courses - Swinburne University Explore a career in chemistry with Swinburne"s practical, industry-focused courses. Gain hands-on ex
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Theoretical and Computational Chemistry Group An interest group of the Royal Society of Chemistry for scientists using theoretical and computation
| TheRate Program Suite A collection of computer programs for the calculation of chemical reaction rates and related quantit
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World Association of Theoretically Oriented Chemists - WATOC International organization promoting theoretical and computational chemistry worldwide.
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