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Bioresources and Bioprocessing

Table 5 Binding energy of substrate and different electrodes in molecular simulation

From: Study on synthesis of ursodeoxycholic acid by reduction of 7-ketolithocholic acid in double aprotic solvents and molecular simulations

Electrode

E

Einh (kcal/mol)

Esub (kcal/mol)

Etot (kcal/mol)

Ebunding (kcal/mol)

Cu layer

80.230448

556.780136

512.681154

− 124.32943

Pb layer

42.743639

467.791758

441.407953

− 69.127444

Ni layer

42.110363

514.465015

507.221589

− 49.353789

Hg–Cu layer

42.710252

491.668338

469.174302

− 65.204288

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