CCCC > Archive > Keywords > QM/MM calculations
- ISSN 0010-0765 printed
- ISSN 1212-6950 electronic
QM/MM calculations
- Adam Pecina, Ondřej Přenosil, Jindřich Fanfrlík, Jan Řezáč, Jaroslav Granatier, Pavel Hobza* and Martin Lepšík*
On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes
2011, Vol. 76, Issue 5, pp. 457–479
[Abstract]
- Stepan Sklenak*, Jiří Dědeček, Chengbin Li, Fei Gao, Bavornpon Jansang, Bundet Boekfa, Blanka Wichterlová and Joachim Sauer
Aluminum Siting in the ZSM-22 and Theta-1 Zeolites Revisited: A QM/MM Study
2008, Vol. 73, Issue 6-7, pp. 909–920
[Abstract]
