A reliable docking/scoring scheme based on the semiempirical quantum mechanical PM6-DH2 method accurately covering dispersion and H-bonding: HIV-1 protease with 22 ligands.

Abstract

Development of a reliable rescoring scheme for docked complexes based on semiempirical method PM6-DH2.No empirical perameter is added for either the components or the complex. The scheme is tested on the system of HIV-1 protease and its ligands.

Keywords

• docking/scoring
• semiempirical quantum mechanical PM6-DH2 method
• dispersion
• H-bonding
• HIV-1 protease
• ligands