Multiple Minima Hypersurfaces Procedures for Biomimetic Ligands Screening

  • M. Mascini
  • M. Del Carlo
  • D. Compagnone
  • G. Perez
  • L. A. Montero-Cabrera
  • S. Gonzalez
  • H. Yamanaka
Conference paper
Part of the Lecture Notes in Electrical Engineering book series (LNEE, volume 91)

Abstract

In this work the interaction of the pesticide carbaryl with two groups of biomimetic ligands, peptides and MIPs was screened by multiple minima hypersurfaces (MMH) procedures, through the AM1 semiempirical method. Data related to the properties of the molecular association of the complex biomimetic ligand-pesticide were obtained and compared with another molecular modeling algorithm named Leapfrog, as included in the Sybyl software package, and experimental results from the literature, remarking good correlation between them. All important MMH program parameters (cells number, box size, conformers) were studied and optimized with the aim of getting the minimum computation time without losing the correlation with experimental data. The data demonstrated that MMH approach can be used as a fast biomimetic ligand screening tool for MIPs. In the case of peptides the computation time was not comparable with the molecular dynamics methods conventionally used for this approach.

Keywords

Molecular Imprint Polymer Imprint Polymer Minimum Computation Time Conventional Molecular Dynamic Representative Conformer 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgments

This work was supported by the 7th Framework Programme Marie Curie Actions People IRSES N°230849 Biomimic.

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Copyright information

© Springer Science+Business Media B.V. 2011

Authors and Affiliations

  • M. Mascini
    • 1
  • M. Del Carlo
    • 1
  • D. Compagnone
    • 1
  • G. Perez
    • 2
  • L. A. Montero-Cabrera
    • 2
  • S. Gonzalez
    • 2
  • H. Yamanaka
    • 3
  1. 1.Department of Food ScienceUniversity of TeramoTeramoItaly
  2. 2.Laboratory of Computational and Theoretical Chemistry, Faculty of ChemistryUniversity of HavanaHavanaCuba
  3. 3.Departamento de Qu?mica Anal?tica, Instituto de Qu?micaUniversidade Estadual PaulistaAraraquaraBrazil

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