Combined quantum and molecular mechanics (QM/MM) study of the ionization state of 8-methylpterin substrate bound to dihydrofolate reductase
The prediction of stabilities of ion pairs relative to the corresponding neutral pairs is a challenging computational problem but very important in biological systems where the occurrence of such pairs is often mechanistically significant. Here we have computed the relative free energy for the protonated and neutral forms of the mechanism-based substrate 8-methylpterin bound to dihydrofolate reductase (DHFR) in a ternary complex with cofactor nicotinamide adenine dinucleotide phosphate (NADPH)....[Show more]
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|Source:||Journal of Physical Chemistry B|
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