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The calculation of the free energies of enzymes by this procedure provides several advantages. In this approach, the MEP is determined in the enzyme environment with a smooth connection between the QM and MM subsystems by means of the pseudobond QM/MM method [39], Also, the polarization effects of the enzyme environment on the QM subsystem have been included [13]. [Pg.65]

See other pages where Pseudobond QM/MM method is mentioned: [Pg.679] [Pg.647]

See also in sourсe #XX -- [ Pg.679 ]

See also in sourсe #XX -- [ Pg.646 , Pg.647 ]