Coupled semiempirical molecular orbital and molecular mechanics model (QM/MM) for organic molecules in aqueous solution.
Peter L. CumminsJill E. GreadyPublished in: J. Comput. Chem. (1997)
Keyphrases
- computational model
- mathematical model
- data sets
- high level
- formal model
- probabilistic model
- statistical model
- experimental data
- molecular structure
- objective function
- closed form
- theoretical framework
- network model
- neural network model
- sensitivity analysis
- theoretical analysis
- prior knowledge
- lower bound
- similarity measure
- learning algorithm