Force Field Parameters for Fe<sup>2+</sup><sub>4</sub>S<sup>2−</sup><sub>4</sub> Clusters of Dihydropyrimidine Dehydrogenase, the 5-Fluorouracil Cancer Drug Deactivation Protein: A Step towards In Silico Pharmacogenomics Studies

Force Field Parameters for Fe<sup>2+</sup><sub>4</sub>S<sup>2−</sup><sub>4</sub> Clusters of Dihydropyrimidine Dehydrogenase, the 5-Fluorouracil Cancer Drug Deactivation Protein: A Step towards In Silico Pharmacogenomics Studies

The dimeric dihydropyrimidine dehydrogenase (DPD), metalloenzyme, an adjunct anti-cancer drug target, contains highly specialized 4 × Fe<sup>2+</sup><sub>4</sub>S<sup>2−</sup><sub>4</sub> clusters per chain. These clusters facilitate the catalysis of t...

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Bibliographic Details
Main Authors: Maureen Bilinga Tendwa, Lorna Chebon-Bore, Kevin Lobb, Thommas Mutemi Musyoka, Özlem Tastan Bishop
Format: Article
Language:English
Published: MDPI AG 2021-05-01
Series:Molecules
Subjects:
AMBER force field parameters
iron [Fe<sup>2+</sup><sub>4</sub>S<sup>2−</sup><sub>4</sub>] clusters
dihydropyrimidine dehydrogenase (DPD)
molecular dynamic (MD) simulation
quantum mechanics (QM)
Seminario approach
Online Access:https://www.mdpi.com/1420-3049/26/10/2929

Internet

https://www.mdpi.com/1420-3049/26/10/2929

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