Manual: DivCon Discovery Suite

Manual: DivCon Discovery Suite

QuantumBio offers the DivCon Discovery Suite product line, providing solutions to achieve high accuracy, performance, and versatility for chemical characterization in drug discovery and development. The DivCon Discovery Suite is built on cutting-edge technology that utilizes precise quantum mechanical algorithms in a user-friendly format, providing the opportunity for faster results and reduced costs.

QuantumBio offers the following lead optimization capabilities for your drug discovery investment:

  • Quantum mechanics-driven X-ray refinement using the Phenix platform.
  • Use QM-based interaction energy calculations to predict protein-ligand binding affinities.
  • Study protein-ligand complexes (even those containing metals).
  • Study large biomolecules of 500 or 15,000 or 50,000 or more atoms with QM.
  • Understand the PairWise Energy Decomposition of protein-ligand complex interaction.
  • Leverage the accuracy and speed of divide & conquer linear-scaling QM to study the whole structure quantum mechanically, or use ONIOM to focus on just the piece(s) you desire.

Some key features include:

  • Fully automatic atom type perception
  • Macromolecular characterization (including heat of formation, electronic energies, atomic charges, and so on)
  • Structure optimization and gradient generation
  • Interaction energy decomposition to explore the interactions between a protein and its ligand.
  • Support for the AM1, PM3, and PM6 quantum mechanics Hamiltonians
  • Molecular mechanics force field support including AMBERFF94, AMBERFF14SB, AMBERFF19SB, and the Generalized AMBER Force Field (GAFF).

Supported Platforms:

  • 64 bit Linux: RedHat Enterprise5.x+ and CentOS5+ 64bit distributions are the primary distributions. The binaries should work on other modern, 64bit Linux distributions as well.
  • 64 bit Mac OS X 10.13 and later.

Manual Contents

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