Download SCIGRESS 3.5.0 + license

SCIGRESS software suite fujitsu download with crack and licnse is a multiplatform molecular design, modeling and dynamics software suite designed with experimental chemists in mind. A suite of molecular builders and visualization tools enable the researcher to build novel structures in minutes. Calculations of various chemical and physical properties are possible, as well as reaction modeling on various theory levels without the hassle of learning computational chemistry jargon.

Speed of and ease of simulations make on-the-fly testing of research ideas possible, before going to the wet lab in areas of organic, medicinal and biochemistry – saving time, money and reagents wasted on failed experiments.

Key features of SCIGRESS software:

  • Building and optimization of geometries of small molecules.
  • Various approaches to conformational analysis.
  • Electronic property calculations (Charges, orbitals, electron density, reactivity towards specific agents and more).
  • Reaction modeling (Transition state search, reaction path calculations).
  • Spectroscopy (UV, IR, NMR).
  • Import, repair and optimize protein structures.
  • Screen libraries of compounds by docking, including quantum docking.
  • Build and apply ADMET Models with QSAR
  • Integrated, intuitive, property oriented GUI for building molecules and larger systems:
  • Automated 2D -> 3D conversion with hydrogen addition.
  • Library of popular organic molecules.
  • Protein editor / peptide builder.
  • Crystal builder.
  • Builders for Molecular Dynamics systems (Solid state, liquid, amorphous, polymer, liquid crystal and more).
  • Fully automated process of job submission and data retrieval and analysis:
  • Local and remote calculations run at a press of a button.
  • Multi-step simulations.
  • Chemical Spreadsheet for batch jobs and fully automated QSAR analysis.
  • Project explorer for tracking relations between input and output files.
  • Graphical representation of computed properties:
  • Molecular editor/visualizer with highly customizable rendering options.
  • Interactive spectra.
  • Interactive potential energy graphs.
  • Orbital and other electronic structural features visualization.
  • Stereoscopic 3D visualization on compatible hardware.
  • Set of easily customizable predefined procedures for common calculations.
  • Seamless interface to external compute engines, both free and commercial:
    • AMS (ADF).
    • CONFLEX.
    • GAMESS.
    • Gaussian.
    • LAMMPS.
    • MOPAC.
    • AutoDock (Tools and Vina).

List of SCIGRESS software plugins:

  • ADFBAND: Interface to the Amsterdam Density Functional BAND (ADF BAND) package
  • AmberTools: Interface to AmberTools suite
  • CONFLEX: Automated global minimum search, systematic and exhaustive generation of low energy conformers of a molecule of any shape, including rings; automatic and full characterization of optimum geometries, eliminating duplicates and stationary structures that are not minima.
  • DGauss: Higher accuracy models based on Density Functional Theory; NMR and vibrational spectra; transition metals, pseudo potentials. DGauss has been highly optimized to take maximum advantage of multiprocessor systems.
  • Dynamics: Molecular Dynamics – All elements; organics and inorganics; MM2, MM3, and AMBER; adjustable mechanics parameters; conformational searching; energy maps; molecular dynamics calculations.
  • EHT: (Extended Hückel) – provides an all-valence-electron empirical approximation for solving the electronic Schrödinger equation. The computation treats all valence electrons and calculates the electronic.
  • FastDock: docking of ligands into active sites by using a genetic algorithm with a fast, simplified potential of mean force (PMF).
  • LocalSCF:  A novel linear scaling quantum mechanics method able to calculate more than 100 000 atoms. The algorithm has been designed for very fast calculations of electronic structure of proteins.
  • MD-ME: Provides engine for molecular dynamics calculations.
  • MD-ME Analysis: Performs analyses on MD-ME trajectories.
  • MO-G: A general-purpose semi-empirical molecular orbital package for the study of solid state, solution and gas phase molecular structures and reactions. Quantum methods are used to compute structure and properties.
  • MO-S: Predicts spectroscopic properties of both open and closed-shell molecules. Extends the capabilities of SCIGRESS beyond those provided by MO-G and ZINDO: Semi-empirical methods: AM1, PM3, PM5, INDO/S, CNDO/S, CNDO/S2, CNDO/S3. RPA/CIS methods. Onsagersolvation model.
  • Mechanics: Molecular Mechanics – All elements; organics and inorganics; MM2, MM3, and AMBER; adjustable mechanics parameters; conformational searching; energy maps; geometry optimization.
  • Pubchem: Interface to Pubchem
  • Tabulator: converts the results of SCIGRESS computational methods into three-dimensional surfaces and properties that you can view from the chemical sample file. This operation is needed to visualize electron density, molecular orbital, electrostatic potential, superdelocalizability, and amplitudes of UV-visible absorption surfaces.
  • ZINDO:  d-orbitals, INDO and CNDO, organics and inorganics; atom partial charges, bond orders, UV-visible spectra; SCRF solvent modeling, reactivity surfaces.
  • Niedoida: is a general-purpose quantum-chemical and microelectrostatic package.

SCIGRESS software detail:

  • Operating system: Windows x64
  • File Size: 560 MB
  • Activation with a license
  • License type: single user
4.5/5 - (4 votes)

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