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QM/MM
4
CALB
2
Enzyme promiscuity
2
enzyme promiscuity
2
Article
1
Bs2
1
Candida Antarctica lipase B
1
Candida antarctica lipase B
1
Computational chemistry
1
Diels-Alder
1
Enzyme catalysis
1
Free energy surfaces
1
Hydrolysis
1
Kinetic isotope effects
1
M06-2X
1
Molecular dynamics
1
Pseudozyma antarctica lipase B
1
amidase activity
1
chemical reactions
1
convolutional neural network
1
free energy surfaces
1
hydrocarbons
1
organic reactions
1
oxides
1
peptides and proteins
1
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