Theoretical studies on the dihydrofolate reductase mechanism: electronic polarization of bound substrates.

We have applied local density functional theory, an ab initio quantum mechanical method, to study the shift in the spatial electron density of the substrate dihydrofolate that accompanies binding to the enzyme dihydrofolate reductase. The results shed light on fundamental electronic effects due to t...

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Hlavní autoři: Bajorath, J, Kraut, J, Li, Z Q, Kitson, D H, Hagler, A T
Médium: Artigo
Jazyk:Inglês
Vydáno: 1991
Témata:
Research Article
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC52097/
https://ncbi.nlm.nih.gov/pubmed/1862073
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