Statistical Techniques to Explore the Quality of Constraints in Constraint-Based Modeling Environments
✍ Scribed by Gálvez, Jaime; Conejo, Ricardo; Guzmán, Eduardo
- Book ID
- 125392037
- Publisher
- Springer-Verlag
- Year
- 2013
- Tongue
- English
- Weight
- 886 KB
- Volume
- 23
- Category
- Article
- ISSN
- 1560-4292
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## Abstract The implementation of a Lagrange multiplier method in a molecular mechanics computer program is discussed. This gives a very efficient method to apply constraints in empirical force field calculations for the exploration of potential energy surfaces.
In the universal linear statistical model with the type II constraints, estimates of the unbiasedly estimable linear functions of the parameters of the mean value vector are given by special types of generalized matrix inverse. Since there exists many versions of such matrix inverse it is of some in