QUANTA product datasheet QUANTA
Advanced Macromolecular X-ray Crystallography
QUANTA is the leading software environment for x-ray crystallographic model building and de novo tracing. Whether you are a commercial crystallographer who performs protein-ligand experiments, or a crystallographer in an academic or structural genomics setting who performs de novo tracing of electron density, QUANTA is the ideal solution for you.
QUANTA combines automation with integration to provide a one-stop solution of validated science for all your crystallography needs. Integration allows you to walk through each step, from processed data to final publication-quality structure, within QUANTA. Automation allows you to solve structures faster, which also means that you can quickly recoup the cost of the software.
Modules in QUANTA
Crystallography |
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X-AUTOFIT |
Go from de novo electron density maps to sequence-assigned Ca trace with only a couple of mouse clicks. X-AUTOFIT includes functionality that was previously available in X-POWERFIT, as well as three fully automated Ca tracing options (one for high-resolution structures and two for low-resolution structures) and a fully automated sequence assignment. |
X-BUILD |
Build loops, real-space refine parts or all of your structure, and fit ligands into the active site with this module. X-BUILD also includes functionality that was previously available in X-LIGAND, as well as enhanced ligand-fitting algorithms. |
X-SOLVATE |
Program for rapid searching and placement of water molecules into an electron density map. Features automatic site detection, full interactive consideration of symmetry, and sequential automated decision making. (X-SOLVATE is provided as a supplementary module with the purchase of either X-AUTOFIT or X-BUILD.) |
CNX |
CNX is an X-ray structure determination program that integrates crystallographic diffraction data with molecular mechanics, dynamics, and energy minimization to aid in the solution of 3D structures. A graphical interface to CNX for structure refinement and generation of parameter and topology files for novel molecules is provided. CNX also includes a molecular replacement 'pipeline' using AMoRe, a ligand typing tool, and improved restraints for refinement. |
Simulations |
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CHARMm |
A highly regarded and widely used simulation package, CHARMm combines standard minimization and dynamics capabilities with expert features, including free energy perturbation, correlation analysis, and combined quantum and molecular mechanics methods. Read more about CHARMm via QUANTA » |
Modeling |
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Protein Design & Protein Health |
Protein Design is a versatile application for modeling and analyzing protein structures. Protein Health is an evaluation tool that uses geometry-based structure validation and analysis to identify features in a protein structure that are uncommon or incorrect and therefore warrant closer examination. |
MODELER |
QUANTA provides an interface to the automated homology modeling program MODELER. Through QUANTA, users can display and analyze MODELER results; for example, they can identify, plot, and color problematic regions on a protein sequence model. Additionally, through the command line, users can access complete MODELER functionality, such as the ability to align sequences and structures, refine loops, and build mutants. The QUANTA MODELER application also includes alignment and superposition tools that are identical to those included in the MODELER Protein Design application. Currently, QUANTA provides an interface/access to MODELER 7.0. |
References
- Oldfield, T.J. "A Semi-automated Map Fitting Procedure", Proceedings of the CCP4 study weekend, edited S. Bailey, R. Hubbard, and D. Waller (1994).
- Oldfield, T.J. and Hubbard R. H., "Analysis of Ca Geometry in Protein Structures" Protein: Structure, Function and Genetics, 18, 324-337 (1994).
- Oldfield, T.J. Proceedings of the IUCr Computing School, Bellingham, US.(1996).
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