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• Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations

  Publikacja

  • M. Balicki
  • M. Śmiechowski

  - MOLECULES - Rok 2024

  N-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...

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