Enhancing the accuracy of virtual screening: molecular dynamics with quantum-refined force fields
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.
virtual screening molecular dynamics binding affinity binding energy lead optimization protein-ligand interaction scoring structure-based drug design