DivCon Discovery Suite
Increase efficiency, parallelism, and performance with our new DivCon Discovery Suite and toolkit.
The DivCon Discovery Suite implements fast, high-performance, quantum mechanical and molecular mechanical algorithms in an easy-to-use approach to accelerate drug discovery and development. Get the solution you need to achieve high accuracy, performance, and versatility for chemical characterization of proteins, protein/ligand complexes, and protein/protein complexes—because innovative science requires reliable tools.
Characterize macromolecules more accurately and efficiently with QuantumBio’s user-friendly software platform—customizable with the exact tools you need.
QUANTUMBIO SOLUTIONS
STRUCTURAL BIOLOGYRefine X-ray crystallography structures and determine protomer/tautomer and flipstate/rotamer with precision.
DRUG DESIGNRapidly and accurately discover, develop, and analyze drugs with high-throughput computer-aided drug design.
DEVELOPMENTDevelop the exact method you need, integrate it into your workflow, and ensure it is user-friendly. |
Core Features
Your Choice of Interface
- DivCon Command Line
- MOE via SVL
- Phenix via Python
- BUSTER via shell
- Webservice via WSDL/JAVACore Technologies
Core Technologies
- Molecular graph-based backbone, processing, and storage
- High performance sparse and dense matrix primitives and methods
- “Big data” processing and storage (persistence) through HDF5 integration
- Pervasive multithreading for multi-core, parallel processing
- Runtime Configurable logging facilities
- Limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) OptimizationGenetic algorithm
Fully Automated Molecular Perception and Preparation Utilities
- Hybridization, rings, topology, and formal charge perception and determination
- Atom typing facilities
- Partial charge determination
- Symmetry determination and calculation from PDB:CRYST1 or user request
- Valence completion/protonation for truncated species
- Topology-based heavy atom “flip state” generation
- Soon: tautomer/protomer determination and “wholesale” protonation
- Experimental (X-ray) density processing routines and statistics (RSCC, etc)
Language and Communication Bindings
- SVL (Scientific Vector Language) for MOE Integration
- Java
- Python
- Node.js/JavaScript
- Encrypted RESTful webservice capabilities
3rd Party Data File Support:
- PDB
- MOL2
- SDF
- CML/XML
- CIF
- MTZ
Theory/force field
- Linear Scaling QM (energy): PM6, PM3, AM1
- Linear Scaling QM (NMR): MNDO
- MM (energy): amberff99, amberff10, amberff12, amberff13, and GAFF
- ONIOM: any energy QM:MM mix. Fully automated. Support for multiple QM regions
Applications
- 3rd Party Integration: Phenix X-ray Refinement
- 3rd Party Integration: MOE-based visualization and job preparation
- Interaction energy decomposition
- Geometry optimization
- Pair wise energy decomposition
- Frequency
- Nuclear magnetic resonance (NMR)