Molecular mechanics and ab initio calculations on cyclopentadienyl cations.
Bernd ReindlPaul von Ragué SchleyerPublished in: J. Comput. Chem. (1998)
Keyphrases
- molecular dynamics
- protein structure prediction
- drug design
- protein folding
- molecular dynamics simulations
- protein sequences
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- database
- three dimensional
- case study
- high performance computing
- coarse grained
- image processing
- decision making
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- fluid flow
- genetic algorithm
- molecular structure
- databases