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

FANFRLÍK, Jindřich, BRONOWSKA, A. K., ŘEZÁČ, Jan, PŘENOSIL, Ondřej, KONVALINKA, Jan, HOBZA, Pavel. 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. Journal of Physical Chemistry B. 2010, 114(39), 12666-12678. ISSN 1520-6106. E-ISSN 1520-5207. Dostupné z: doi: 10.1021/jp1032965