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The DivCon Discovery Suite implements fast, high-performance, quantum mechanical and molecular mechanical algorithms in an easy-to-use approach. The DivCon Discovery Suite offers solutions to achieve high accuracy, performance, and versatility for chemical characterization of proteins, protein/ligand complexes, and protein/protein complexes, accelerating drug development.

The new DivCon6 suite and toolkit has been completely re-written in order to increase efficiency, parallelism, and performance compared to older versions. The following 

 

Applications/Interfaces:

 

QuantumBio Toolkit Features:

 

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)