Graphical Interface
Build organic and inorganic molecules, peptides and nucleotides
Construct libraries of substituted molecules
Build in 2-D with seamless link to ChemDraw**
Display and query in a variety of model styles
Display Hydrogen bonding and ribbon displays for bipolymers
Quantify molecular alignment using structure or chemical function descriptors
Quantify molecular alignment to pharmacophore model
Generate transition states from an extensive reaction library
Display of claculated electronic surfaces
Display of composite surfaces as graphical property maps
Determine and display inaccessible regions on electron density surface
Use spreadsheets for data organisation and linear regression analysis
Plot tabulated data, calculated and experimental spectra
** ChemDraw must be licensed separately from CambridgeSoft
Methods
Molecular Mechanics: SYBYL, MMFF94, MMFFaq
Quantum chemical calculations with:
Semi Empirical MNDO, AM1, PM3(including transition models) and RM1
Hartree Fock molecular orbital
Density Functional Theory (local, BP, BLYP, EDF1, EDF2 and B3LYP)
Moller Plesset: MP2, MP3, MP4, LMP2 and RI-MP2
CCSD, CCSD(T), OD, OD(T), QCISD, QCISD(T), QCCD and QCCD(T)
Thermochemical Recipes: G2, G3, G3(MP2) and T1
CIS, CIS(D) and TDDFT for excited states
STO-3G, 3-21G, 6-31G*, 6-311G*, cc-pVDZ, cc-pVTZ, and cc-pVQZ basis sets
Additional polarisation/diffuse functions: pseudopotentials for heavy atoms
Dual basis sets (basis set extension approximation)
Properties
Mulliken, electrostatic fit and natural charges
Dipole and higher moments, polarisabilities and hyperpolarisabilities
Enthalpies, entropies and free energies, aqueous solvation energies
HOMO and LUMO energies
Polar Surface Area and polar area based on ESP
LogP, ovality, electonegativity and hardness
NMR chemical shifts with Hartree Fock and Density Funtional Theory
Geometry optimization and conformational analysis are available subject to user specified constraints (of distance, angle, or torsion angle) and/or frozen atoms.
Tasks
Calculate strain energy, total energy and heats of formation
Determine equilibriium and transition state geometries
Establish conformer distributions and identify lowest energy conformer
Establish libraries of diverse conformers for similarity analysis
Scan geometrical coordinates and generate reaction sequences
Calculate reaction and activation energies
Quantify similarity using structure or chemical function descriptors
Quantify molecular fit to a pharmacore model
Calculate IR, NMR and UV/vis spectra
Extraction of ligands and binding sites from protein (PDB) files
Remote submission to Spartan for Linux
Spartan automatically processes files comprising lists of molecules, in general operations applicable to a single molecule may be appplied to lists of molecules. Spartan is optimized to operate on lists of a hundreds of molecules (not thousands or tens of thousands).
NOE data can be applied to confomrational searching as a post-processing filter.
Spartan’08 can optionally extract bound ligands and their envrionment from protein (PDB) files, along with customizeable chemical function descriptors (CFD’s).
Databases
Spartan Molecular Database (SMD) of calculated structures and properties
- Exact and substructure search of over 140,000 molecules
- Name, Formula, Weight and isomer searching
- Includes over 40,000 IR spectra, over 20,000 NMR spectra and 2000 UV/vis spectra
- With over 1200 molecules bound to proteins/nucleotides from PDB (Protein Data Bank)
Spartan Reaction Database
Spartan offers a reaction database which has a substructure search of over 1500 reactions with details on molecules transition states and IR spectra. Also for provides initial structure guesses for transition state geometry calculations
Cambridge Structural Database (CSD)
Accesses the Cambridge Structural Database (CSD)* of over 300,000 experimental X-ray crystal structures
If your computer has internet connectivity, Spartan’08 can retieve and plot experimental IR (~ 14,000 molecules) and UV/Vis (~ 1,500) spectra from the NIST Chemistry Webbook.
If your computer has internet connectivity, Spartan’08 can retieve and plot experimental NMR Chemical Shifts (~ 15,000 molecules) from the NMR database maintained by the University of Cologne.
Parallel to the Spartan Molecular Database, user’s can save Spartan data in the .spentry format (Spartan Molecular Database format) and construct custom databases, extend the computational models, and number of molecules available from within Spartan.
*CSD must be licensed separately.
Additional Features
Automatic processing of groups of molecules; full and automatic use of symmetry
Cartesian optimisation subject to constraints and/or frozen atoms
NOEs for conformational searching
Web access to NIST experimental IR database (~14,000 entries)
Web access to NIST experimental UV/vis database (~1,500 entries)
Web access to University of Cologne NMR database(~15,000 entries)
Web access to Protein Data Bank (PDB)