Improving performance of polarizable continuum model for study of large molecules in solution.
Nadia RegaMaurizio CossiVincenzo BaronePublished in: J. Comput. Chem. (1999)
Keyphrases
- mathematical model
- computational model
- formal model
- probabilistic model
- theoretical framework
- high level
- study proposes
- simulation study
- search algorithm
- statistical model
- sensitivity analysis
- robust optimization
- data sets
- optimization procedure
- simulation model
- qualitative and quantitative
- theoretical foundation
- em algorithm
- cost function
- prior knowledge
- objective function
- case study
- information retrieval