Molecular Modelling and Visualisation
Spartan combines a powerful set of molecular modelling and calculation tools within one graphical user interface. With this single, integrated, easy-to-use GUI one can easily build/import and augment molecules and systems, run molecular mechanics and quantum chemical calculations, and analyse results with Spartan graphics, property dialogs, integrated spreadsheets, data and spectra plots, and text output.
Molecular surfaces can be calculated from a wide range of in built quantum chemistry methods. This provides essential connections between important chemical observables - structure, stability, reactivity and selectivity - and energy. Spartan's surface visualisation features.
Spartan can use ChemDraw as a 2D Molecular model builder for generating initial models within Spartan. Spartan's advanced visualisation and calculation feature set can further develop these models using cutting edge Quantum Chemistry techniques. Spartan integration with CambridgeSoft Chemdraw. Note that Chemdraw must be licenced separately.
Spartan includes access to a number of highly useful molecular modelling and structure databases, including: The Spartan Molecular Database, Spartan Reaction Database, Cambridge Structural Database (Licence Separately), NIST IR and NMR experimental database, University of Cologne NMR database and Protein Data Bank (via the internet). For more see here.
Intuitive Controls for Rapid Molecular Modelling:
||Accesses a builder for common organic fragments (e.g., "sp3 carbon"), functional groups and rings for easy construction of organic molecules.|
|Inorganic||Extends building throughout the entire Periodic Table. Includes groups, rings and a library of common ligands.|
|Peptide||Accesses a builder with amino acids for construction of polypeptides as helices, sheets or in user-defined conformations.|
|Nucleotide||Accesses a builder of nucleotide bases for construction of single or double stranded DNA or RNA as A or B helices or in user-defined conformations.|
|Substituent||A new builder for generating groups of substituted molecules.|
|2D Building||New seamless access to 2-D building via ChemDraw (must licensed separately from CambridgeSoft).|
|Custom||Access an included (and customizable) library of additional functional groups, rings and ligands.|
|Clipboard||Access to any molecule or molecular fragment which has previously been constructed.|
|Import||Spartan, SYBYL MOL and MOL2, PDB, MacroModel, smiles, XYZ, SDF, TGF, SKC, CIF, and CDX files.|
|Export||Spartan, SYBYL MOL and MOL2, PDB, MacroModel, smiles, and XYZ molecule files, graphics as JPG, PNG, and BMP files, animations as AVI files.|