Modelling spectroscopic properties of large molecular systems. The combined Density Functional Theory/Molecular Mechanics approach.
Kestutis AidasKurt V. MikkelsenJacob KongstedPublished in: J. Comput. Methods Sci. Eng. (2007)
Keyphrases
- drug discovery
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- complex systems
- molecular structure
- data sets
- general theory
- biological systems
- desirable properties
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- computational models
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- computer systems
- three dimensional
- learning algorithm
- machine learning