Assessing the validity of DLPNO-CCSD(T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions.
Pedro PaivaMaria João RamosPedro Alexandrino FernandesPublished in: J. Comput. Chem. (2020)
Keyphrases
- chemical reactions
- chemical reaction
- higher order
- energy minimization
- graph cuts
- markov random field
- databases
- calculation method
- energy function
- information processing
- expert systems
- multiscale
- database systems
- artificial intelligence
- ubiquitous computing
- context awareness
- reaction diffusion
- real world
- neural network
- database
- functional mri