Mechanism of bleomycin suicide: A Car-Parrinello molecular dynamics investigation

Article Abstract:

The possible reaction pathways for decay of the active bleomycin-Fe(III)-OOH complex, so-called bleomycin suicide are investigated using first-principles molecular dynamics simulations (Car-Parrinello method). 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.

Bleomycin

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Resistant mechanism against nelfinavir of human immunodeficiency virus type-1 proteases

Article Abstract:

Molecular dynamics simulations for the wild-type and D30N, N88D, D30N/N88D, and L90M mutants to clarify the resistant mechanism of each mutation against nelfinavir (NFV) are executed. D30N induces the disappearance of the hydrogen bond between the m-phenol group of NFV and the 30th residue, which results in the decrease of the electrostatic binding energy.

Atomic properties, Nelfinavir

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Diffusion on a self-assembled monolayer: Molecular modeling of a bound + mobile lubricant

Article Abstract:

The diffusion of tricresyl phosphate molecules on an octadecyltrichlorosilane self-assembled monolayer (SAM) is characterized using molecular dynamic simulations. The simulations predict that when placed on the top of a close-packed SAM, the molecules remain mobile on the surface with an isotropic diffusion activation energy of approximately 9 kJ/mol.

Monomolecular films, Chemical properties, Diffusion bonding (Metals)

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