Keyword Connections

qm/mm calculations

Journals

2

1 journal of computational chemistry

2 the journal of physical chemistry a

Research Groups

0

No Research Group Connected

Bibliographies

4

1 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.

2 Gas-Phase Complexes of Americium and Lanthanides with a Bis-Triazinyl Pyridine: Reactivity and Bonding of Archetypes for F-Element Separations.

3 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.

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