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

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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.

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Authors and Affiliations

  1. IBM Research, Zurich Research Laboratory, CH-8803, Rüschlikon, Switzerland

    Alessandro Curioni, Tiziana Mordasini & Wanda Andreoni

Authors
  1. Alessandro Curioni
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  2. Tiziana Mordasini
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  3. Wanda Andreoni
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Correspondence to Alessandro Curioni.

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Curioni, A., Mordasini, T. & Andreoni, W. Enhancing the accuracy of virtual screening: molecular dynamics with quantum-refined force fields. J Comput Aided Mol Des 18, 773–784 (2004). https://doi.org/10.1007/s10822-004-7881-6

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  • DOI: https://doi.org/10.1007/s10822-004-7881-6

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