Keyword Connections

qm/mm

Journals

0

No Journal Connected

Research Groups

1

1 Schoenebeck Research Group

Bibliographies

4

1 Exploring the different environments effect of piperine via combined crystallographic, QM/MM and molecular dynamics simulation study.

2 Insight into analysis of interactions of saquinavir with HIV-1 protease in comparison between the wild-type and G48V and G48V/L90M mutants based on QM and QM/MM calculations.

3 QM and QM/MM umbrella sampling MD study of the formation of Hg(II)-thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH.

4 modeling chemical reactions by qm/mm calculations: the case of the tautomerization in fireflies bioluminescent systems