Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase.

Rong-Zhen Liao Walter Thiel

Published in: J. Comput. Chem. (2013)

Keyphrases

case study
real time
test bed
image segmentation
initial conditions
databases
artificial intelligence
decision making
three dimensional
expert systems
multi objective
convergence speed
modeling framework