Journal of Computer-Aided Molecular Design

, Volume 18, Issue 12, pp 773–784 | Cite as

Enhancing the accuracy of virtual screening: molecular dynamics with quantum-refined force fields

  • Alessandro Curioni
  • Tiziana Mordasini
  • Wanda Andreoni
Article

Summary

A methodology aimed at improving the accuracy of current docking–scoring procedures is proposed, and validated through detailed tests of its performance in predicting the activity of HIV-1 protease inhibitors. This methodology is based on molecular dynamics simulations using a force field whose effective charges are refined by means of a novel procedure that relies on quantum-mechanical calculations and preserves the internal consistency of the parameterization scheme.

Keywords

binding affinity binding energy lead optimization molecular dynamics protein–ligand interaction scoring structure-based drug design virtual screening 

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Copyright information

© Springer 2005

Authors and Affiliations

  • Alessandro Curioni
    • 1
  • Tiziana Mordasini
    • 1
  • Wanda Andreoni
    • 1
  1. 1.IBM ResearchZurich Research LaboratoryRüschlikonSwitzerland

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