Fan Zhang, Junwei Cao, et al.
IEEE TETC
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.
Fan Zhang, Junwei Cao, et al.
IEEE TETC
György E. Révész
Theoretical Computer Science
Khalid Abdulla, Andrew Wirth, et al.
ICIAfS 2014
Beomseok Nam, Henrique Andrade, et al.
ACM/IEEE SC 2006