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Computational Tools

Scigress Explorer has the unique ability to apply a wide range of computational models, from molecular mechanics through rigorous DFT electronic structure techniques, to all types of molecular systems, from small organic molecules, to inorganics, polymers, materials systems, and whole proteins.

Molecular mechanics and dynamics calculations can be performed on organic and inorganic molecules containing all elements of the periodic table using augmented MM2 and MM3 force fields. Force field parameters can be modified by the user. Scigress Explorer includes CONFLEX for automated global minimum searching and systematic generation of low-energy conformers for molecules of any shape, including ring systems.

Electronic structure methods in Scigress Explorer include Extended Hückel theory (for all elements), ZINDO and MO-S (primarily for UV-visible spectra), MO-G (previously MOPAC), and DGauss (density functional theory). MO-G, a refinement of MOPAC developed by Fujitsu scientists, covers all main group elements and many metals, with an extensive choice of models including PM5, AM1, PM3, MINDO/3, and MNDO. It also includes the COSMO solvent model and d-orbitals for transition metals. LocalSCF can optimize geometry of large systems such as proteins of 120,000 atoms, with or without a solvent field. Scigress Explorer' quantum chemistry methods facilitate the study of kinetics and thermodynamics, and the prediction of many physical and chemical properties.

Computational tools implemented in Scigress Explorer: