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Related Concept Videos

Cationic Chain-Growth Polymerization: Mechanism00:57

Cationic Chain-Growth Polymerization: Mechanism

The cationic polymerization mechanism consists of three steps: initiation, propagation, and termination. In the initiation step of the polymerization process, the π bond of a monomer gets protonated by the Lewis acid catalyst, which is formed from boron trifluoride and water. The protonation of the π bond generates a carbocation stabilized by the electron‐donating group. In the propagation step, the π bond of the second monomer acts as a nucleophile and attacks the generated carbocation,...

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Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy
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Published on: November 9, 2019

Batch tautomer generation with MolTPC.

Thorsten Will1, Michael C Hutter, Johann Jauch

  • 1Center for Bioinformatics, Campus Building E2.1, Saarland University, D-66123 Saarbrücken, Germany.

Journal of Computational Chemistry
|October 1, 2013
PubMed
Summary
This summary is machine-generated.

This study introduces a new, free algorithm for generating molecular tautomers, including ring-chain variants. This computational tool expands upon existing methods by offering a more comprehensive and adjustable approach to tautomer enumeration.

Keywords:
conformational search spaceisomersring-chain tautomerismsolvent-dependent equilibriatautomer enumeration

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Area of Science:

  • Computational chemistry
  • Medicinal chemistry
  • Drug discovery

Background:

  • Drug-like molecules and natural products exhibit conformational flexibility and undergo tautomeric interconversions.
  • Experimental studies of tautomerism are extensive, but open-source algorithmic solutions for prototropic tautomer generation are scarce.
  • Existing software often provides limited output due to prior assumptions and neglects ring-chain tautomerism.

Purpose of the Study:

  • To develop an adjustable, fully automatic algorithm for comprehensive tautomer enumeration.
  • To incorporate the detection of ring-chain tautomerism into the algorithmic approach.
  • To provide a freely available computational solution for prototropic tautomer generation.

Main Methods:

  • Implementation of an adjustable, automatic tautomer enumeration algorithm.
  • Integration of ring-chain tautomerism detection within the algorithm.
  • Development within the MolTPC framework.

Main Results:

  • A novel algorithm for comprehensive tautomer enumeration has been developed.
  • The algorithm successfully incorporates the detection of ring-chain tautomers.
  • The approach is adjustable and fully automatic, overcoming limitations of previous software.

Conclusions:

  • The developed algorithm provides a valuable, freely available tool for researchers studying molecular tautomerism.
  • This method enhances the exploration of configurational space in drug-like molecules and natural products.
  • The MolTPC framework now includes an advanced, open-source solution for prototropic and ring-chain tautomer generation.