Publication
J. Comput. Aided Mol. Des.
Paper

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

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Abstract

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. © Springer 2005.

Date

27 Jun 2005

Publication

J. Comput. Aided Mol. Des.

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