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A Multiscale Approach to Modelling Drug Metabolism by Membrane-Bound Cytochrome P450 Enzymes

Figure 6

Average Mulliken spin densities (A) and charges (B) for fragments calculated from QM/MM energy minimizations.

Calculated at the B3LYP-D:6-31G/CHARMM27 level of theory. MA and MR denote the membrane apo and R-warfarin bound models, respectively. SA and SR denote the solvated apo and R-warfarin bound models, respectively. Small differences are observed between the average values in the calculated properties. However, these differences are of similar order to the variation in values between different time points in a given simulation.

Figure 6

doi: https://doi.org/10.1371/journal.pcbi.1003714.g006