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As an alternative to licensing CONFLEX® software, clients may outsource their needs to CONFLEX Corporation by way of its Conformation Generation Consulting services.

Our team can provide fast turn-around to generate conformations of organic compounds comprising up to several hundred molecules utilizing our in-house software.

The service primarily utilizes CONFLEX software. CONFLEX permits fast, accurate, automated conformation searching and analysis critical to drug discovery and chemical engineering. Unique to CONFLEX is its capability to completely search the conformational space of a flexible molecule to find every optimal structure of chemically significant conformers. CONFLEX is not limited to finding only locally-optimized structures that depend on an initial structure input by the user.

PARALLEL CONFLEX performs geometry optimization by distributing to multiple computers multiple starting structures generated by means of perturbations that alter the initial structure. PARALLEL CONFLEX is especially effective for reducing the research time in analyzing conformations of large molecules, e.g. DNA, RNA, proteins.

Service Details

  • Conformation generation
  • Conformation generation
  • Conformation force field calculation details
  • Molecular force field calculation
  • MOPAC recalculation
  • ab initio calculation
  • AMBER calculation
  • Various vibration calculations (thermodynamic quantities)
  • H-NMR 3JHH estimation (classical theory)
  • H-NMR chemical shift (AB initio)
  • Solvent effect calculation

Other Services

  • Dedicated machine on annual contract
  • Consulting contract
  • Project contract

CONFLEX is a conformation generation program developed by Assistant Professor Goto of Toyohashi University of Technology.
References: J. Am. Chem. Soc., 1989, 111, 8950-8951.
J. Chem. Soc., Perkin Trans. 2, 1993, 187-198.

Part of PARALLEL CONFLEX was developed under a “Grant-in-Aid for Project Costs Associated with Innovation Creation with the Collaboration of Industry, Government, and Universities” of the Japan Ministry of Education, Culture, Sports, Science and Technology.

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CONFLEX Consulting Data Sheet
Original Papers
Proceedings and Research Reports
Computer Programs
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