Molecular dynamics simulations were used to study the ability of Feraheme (ferumoxytol) to transport dodecaborate hydride complexes, as a novel and safer chemotherapy treatment. We recorded the number of dodecaborate hydride complexes absorbed in the region of glucose-derived polymers of Feraheme and investigated their mutual interactions. We observed strong hydrogen bonding between hydroxyl groups of the polymers and hydride groups of the dodecaborate hydride complexes. We calculated the free energy of the dodecaborate hydride complexes coupled with Feraheme and found that both charge density and charge distribution affect the ability of Feraheme to absorb on the dodecaborate hydride complexes.<br/>

Molecular dynamics simulations of the absorption of dodecaborate hydride clusters by Feraheme medicine

256th National Meeting (2018)

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