Comparison of linear-scaling semiempirical methods and combined quantum mechanical / molecular mechanical methods applied to enzyme reactions
Titmuss, Stephen; Cummins, Peter; Bliznyuk, Andrei; Rendell, Alistair; Gready, Jill
Two theoretical methodologies - a combined quantum mechanical and molecular mechanical (QM/MM) model and a linear-scaling semiempirical SCF method (MOZYME) - were used to calculate energy profiles for an enzyme reaction path, that for hydride-ion transfer between 8-methylpterin and nicotinamide adenine dinucleotide phosphate (NADPH) in dihydrofolate reductase (DHFR). Profiles from the QM/MM model, which divides the system into QM and MM regions, were compared with those from MOZYME, which...[Show more]
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|Source:||Chemical Physics Letters|
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