@article{ref1,
title="Mechanism of bleomycin suicide: a Car-Parrinello molecular dynamics investigation",
journal="The journal of physical chemistry. B",
year="2006",
author="Karawajczyk, Anna and Gossens, Christian and Roethlisberger, Ursula and Buda, Francesco",
volume="110",
number="42",
pages="21245-21250",
abstract="Using first-principles molecular dynamics simulations (Car-Parrinello method) we investigated the possible reaction pathways for decay of the active bleomycin-Fe(III)-OOH complex, so-called bleomycin suicide. The theoretical model of activated bleomycin contains the whole metal bonding domain of the bleomycin ligand. Simulations performed both in a vacuum and in water show that a facile decaying process involves a homolytic O-O bond cleavage with an almost simultaneous hydrogen atom abstraction. The formation of an intra- or intermolecular hydrogen bond appears to be crucial for the decay of the activated bleomycin. We did not observe any evidence of heterolytic cleavage of the O-O bond of the Fe(III)-OOH species.<p /><p>Language: en</p>",
language="en",
issn="1520-6106",
doi="10.1021/jp061673s",
url="http://dx.doi.org/10.1021/jp061673s"
}