Frank R. Libsch, S.C. Lien
IBM J. Res. Dev
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.
Frank R. Libsch, S.C. Lien
IBM J. Res. Dev
Robert C. Durbeck
IEEE TACON
Marshall W. Bern, Howard J. Karloff, et al.
Theoretical Computer Science
Michael D. Moffitt
ICCAD 2009